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 1iru_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIMAVQFDG GVVLGADSRT TTGSYIANRV TDKLTPIHDR IFCCRSGSAA DATA SEQUENCE DTQAVADAVT YQLGFHSIEL NEPPLVHTAA SLFKEMCYRY REDLMAGIII DATA SEQUENCE AGWDPQEGGQ VYSVPMGGMM VRQSFAIGGS GSSYIYGYVD ATYREGMTKE DATA SEQUENCE ECLQFTANAL ALAMERDGSS GGVIRLAAIA ESGVERQVLL GDQIPKFAVA DATA SEQUENCE TL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.103 62.100 0.006 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 T N 2.467 117.018 114.554 -0.005 0.000 3.170 2 T HA 0.634 4.984 4.350 -0.000 0.000 0.315 2 T C -0.379 174.308 174.700 -0.022 0.000 0.967 2 T CA -0.679 61.409 62.100 -0.020 0.000 1.024 2 T CB 0.289 69.146 68.868 -0.019 0.000 1.018 2 T HN 0.702 nan 8.240 nan 0.000 0.449 3 I N 0.659 121.212 120.570 -0.028 0.000 2.797 3 I HA 0.922 5.092 4.170 -0.000 0.000 0.307 3 I C -0.752 175.348 176.117 -0.028 0.000 1.033 3 I CA -1.382 59.907 61.300 -0.018 0.000 1.071 3 I CB 2.461 40.454 38.000 -0.011 0.000 1.255 3 I HN 0.692 nan 8.210 nan 0.000 0.445 4 M N 3.617 123.211 119.600 -0.011 0.000 2.490 4 M HA 0.758 5.238 4.480 -0.000 0.000 0.286 4 M C -2.363 173.956 176.300 0.031 0.000 1.185 4 M CA -0.287 55.012 55.300 -0.002 0.000 0.912 4 M CB 2.322 34.898 32.600 -0.041 0.000 1.744 4 M HN 1.004 nan 8.290 nan 0.000 0.494 5 A N 2.998 125.857 122.820 0.066 0.000 2.520 5 A HA 0.835 5.155 4.320 -0.000 0.000 0.298 5 A C -1.925 175.753 177.584 0.156 0.000 1.051 5 A CA -0.592 51.498 52.037 0.088 0.000 0.690 5 A CB 1.965 21.001 19.000 0.060 0.000 1.281 5 A HN 0.675 nan 8.150 nan 0.000 0.402 6 V N 1.501 121.525 119.914 0.184 0.000 2.789 6 V HA 0.550 4.670 4.120 -0.000 0.000 0.311 6 V C -0.197 176.027 176.094 0.218 0.000 1.073 6 V CA -0.619 61.844 62.300 0.271 0.000 0.921 6 V CB 1.827 33.868 31.823 0.364 0.000 1.009 6 V HN 0.984 nan 8.190 nan 0.000 0.426 7 Q N 3.417 123.340 119.800 0.206 0.000 2.271 7 Q HA 0.656 4.996 4.340 -0.000 0.000 0.258 7 Q C -1.610 174.510 176.000 0.200 0.000 0.936 7 Q CA -0.512 55.349 55.803 0.097 0.000 0.909 7 Q CB 1.534 30.296 28.738 0.040 0.000 1.253 7 Q HN 0.738 nan 8.270 nan 0.000 0.440 8 F N 1.403 121.429 119.950 0.127 0.000 2.588 8 F HA 0.443 4.970 4.527 -0.000 0.000 0.314 8 F C 0.580 176.438 175.800 0.095 0.000 1.069 8 F CA -1.228 56.833 58.000 0.102 0.000 0.931 8 F CB 0.723 39.772 39.000 0.080 0.000 1.260 8 F HN 0.554 nan 8.300 nan 0.000 0.465 9 D N 2.152 122.754 120.400 0.337 0.000 2.254 9 D HA -0.267 4.373 4.640 -0.000 0.000 0.538 9 D C 1.762 178.129 176.300 0.112 0.000 0.934 9 D CA 2.936 57.067 54.000 0.219 0.000 1.525 9 D CB -0.547 40.402 40.800 0.249 0.000 1.102 9 D HN 0.948 nan 8.370 nan 0.000 0.411 10 G N -0.582 108.344 108.800 0.211 0.000 3.279 10 G HA2 0.436 4.396 3.960 -0.000 0.000 0.230 10 G HA3 0.436 4.396 3.960 -0.000 0.000 0.230 10 G C 0.431 175.267 174.900 -0.105 0.000 1.230 10 G CA 0.800 45.971 45.100 0.119 0.000 0.891 10 G HN 0.662 nan 8.290 nan 0.000 0.518 11 G N -1.503 106.864 108.800 -0.721 0.000 2.364 11 G HA2 0.566 4.526 3.960 -0.000 0.000 0.286 11 G HA3 0.566 4.526 3.960 -0.000 0.000 0.286 11 G C -1.452 172.728 174.900 -1.200 0.000 1.241 11 G CA 0.266 44.867 45.100 -0.832 0.000 0.887 11 G HN 1.027 nan 8.290 nan 0.000 0.484 12 V N -2.929 116.626 119.914 -0.598 0.000 3.147 12 V HA 0.907 5.027 4.120 -0.000 0.000 0.306 12 V C -0.828 175.360 176.094 0.156 0.000 1.209 12 V CA -1.029 61.160 62.300 -0.186 0.000 1.023 12 V CB 1.396 33.190 31.823 -0.048 0.000 1.059 12 V HN 1.017 nan 8.190 nan 0.000 0.435 13 V N 3.048 123.093 119.914 0.218 0.000 2.628 13 V HA 0.662 4.781 4.120 -0.000 0.000 0.306 13 V C -0.455 175.702 176.094 0.105 0.000 1.045 13 V CA -0.505 61.910 62.300 0.191 0.000 0.905 13 V CB 1.652 33.615 31.823 0.233 0.000 0.997 13 V HN 0.816 nan 8.190 nan 0.000 0.436 14 L N 3.473 124.728 121.223 0.053 0.000 2.410 14 L HA 0.911 5.251 4.340 -0.000 0.000 0.270 14 L C 0.130 177.021 176.870 0.035 0.000 0.983 14 L CA -0.412 54.455 54.840 0.044 0.000 0.822 14 L CB 2.246 44.328 42.059 0.037 0.000 1.285 14 L HN 0.789 nan 8.230 nan 0.000 0.409 15 G N 1.479 110.298 108.800 0.032 0.000 2.612 15 G HA2 0.872 4.832 3.960 -0.000 0.000 0.298 15 G HA3 0.872 4.832 3.960 -0.000 0.000 0.298 15 G C -1.722 173.188 174.900 0.017 0.000 1.336 15 G CA -0.355 44.757 45.100 0.020 0.000 0.953 15 G HN 0.827 nan 8.290 nan 0.000 0.482 16 A N 1.024 123.855 122.820 0.019 0.000 2.612 16 A HA 0.753 5.072 4.320 -0.000 0.000 0.293 16 A C -0.631 176.960 177.584 0.011 0.000 1.075 16 A CA -0.547 51.499 52.037 0.015 0.000 0.680 16 A CB 1.451 20.469 19.000 0.030 0.000 1.279 16 A HN 0.898 nan 8.150 nan 0.000 0.411 17 D N -0.270 120.133 120.400 0.005 0.000 2.478 17 D HA 0.373 5.013 4.640 -0.000 0.000 0.274 17 D C 0.682 176.986 176.300 0.007 0.000 1.234 17 D CA 0.383 54.385 54.000 0.003 0.000 1.069 17 D CB 1.058 41.857 40.800 -0.001 0.000 1.113 17 D HN 0.734 nan 8.370 nan 0.000 0.571 18 S N -2.166 113.535 115.700 0.001 0.000 2.730 18 S HA 0.138 4.607 4.470 -0.000 0.000 0.244 18 S C 0.612 175.205 174.600 -0.012 0.000 1.022 18 S CA -0.711 57.489 58.200 -0.000 0.000 1.014 18 S CB 0.119 63.320 63.200 0.001 0.000 0.963 18 S HN 0.481 nan 8.310 nan 0.000 0.540 19 R N 2.521 123.011 120.500 -0.015 0.000 2.308 19 R HA 0.457 4.797 4.340 -0.000 0.000 0.305 19 R C -0.940 175.343 176.300 -0.027 0.000 1.053 19 R CA 0.341 56.424 56.100 -0.028 0.000 0.957 19 R CB 0.520 30.805 30.300 -0.025 0.000 1.022 19 R HN 0.362 nan 8.270 nan 0.000 0.461 20 T N 0.728 115.256 114.554 -0.044 0.000 2.965 20 T HA 0.314 4.664 4.350 -0.000 0.000 0.306 20 T C -0.249 174.416 174.700 -0.059 0.000 0.991 20 T CA -0.918 61.161 62.100 -0.035 0.000 1.001 20 T CB 1.504 70.357 68.868 -0.024 0.000 0.984 20 T HN 0.600 nan 8.240 nan 0.000 0.446 21 T N -0.777 113.754 114.554 -0.039 0.000 2.950 21 T HA 0.818 5.168 4.350 -0.000 0.000 0.288 21 T C -0.054 174.650 174.700 0.006 0.000 1.035 21 T CA -0.867 61.208 62.100 -0.041 0.000 1.028 21 T CB 1.726 70.580 68.868 -0.023 0.000 1.109 21 T HN 0.881 nan 8.240 nan 0.000 0.514 22 T N -1.385 113.195 114.554 0.043 0.000 3.009 22 T HA 0.652 5.002 4.350 -0.000 0.000 0.346 22 T C 0.885 175.642 174.700 0.094 0.000 1.092 22 T CA 0.080 62.225 62.100 0.075 0.000 1.080 22 T CB 0.309 69.243 68.868 0.111 0.000 1.037 22 T HN 1.846 nan 8.240 nan 0.000 0.487 23 G N 3.251 112.089 108.800 0.064 0.000 2.588 23 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 23 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 23 G C 0.708 175.647 174.900 0.064 0.000 1.211 23 G CA 0.112 45.249 45.100 0.063 0.000 0.958 23 G HN 1.155 nan 8.290 nan 0.000 0.543 24 S N -0.081 115.671 115.700 0.086 0.000 2.629 24 S HA 0.389 4.859 4.470 -0.000 0.000 0.236 24 S C -0.221 174.450 174.600 0.118 0.000 1.010 24 S CA 0.242 58.489 58.200 0.077 0.000 0.981 24 S CB 0.550 63.789 63.200 0.065 0.000 0.919 24 S HN 0.703 nan 8.310 nan 0.000 0.514 25 Y N 2.418 122.723 120.300 0.009 0.000 2.328 25 Y HA 0.528 5.078 4.550 -0.000 0.000 0.337 25 Y C -0.422 175.483 175.900 0.008 0.000 1.008 25 Y CA -1.509 56.596 58.100 0.007 0.000 1.129 25 Y CB 0.297 38.760 38.460 0.006 0.000 1.185 25 Y HN 0.049 nan 8.280 nan 0.000 0.476 26 I N 7.474 127.660 120.570 -0.640 0.000 2.329 26 I HA 0.137 4.307 4.170 -0.000 0.000 0.295 26 I C 0.984 176.573 176.117 -0.880 0.000 1.109 26 I CA 0.215 61.185 61.300 -0.550 0.000 1.297 26 I CB 0.767 38.577 38.000 -0.316 0.000 1.433 26 I HN 0.911 nan 8.210 nan 0.000 0.509 27 A N 5.412 127.912 122.820 -0.533 0.000 2.167 27 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 27 A C 0.832 178.322 177.584 -0.156 0.000 1.151 27 A CA 0.821 52.679 52.037 -0.298 0.000 0.735 27 A CB -0.152 18.821 19.000 -0.045 0.000 0.802 27 A HN 0.720 nan 8.150 nan 0.000 0.467 28 N N -0.777 117.830 118.700 -0.156 0.000 2.648 28 N HA 0.106 4.846 4.740 -0.000 0.000 0.272 28 N C -0.006 175.454 175.510 -0.084 0.000 1.118 28 N CA -0.331 52.668 53.050 -0.085 0.000 0.973 28 N CB 1.034 39.495 38.487 -0.044 0.000 1.565 28 N HN 0.325 nan 8.380 nan 0.000 0.542 29 R N 1.580 122.037 120.500 -0.071 0.000 2.362 29 R HA 0.337 4.677 4.340 -0.000 0.000 0.227 29 R C -0.253 176.030 176.300 -0.029 0.000 0.905 29 R CA 0.024 56.091 56.100 -0.055 0.000 1.067 29 R CB 0.284 30.552 30.300 -0.054 0.000 1.078 29 R HN 0.139 nan 8.270 nan 0.000 0.516 30 V N 1.467 121.369 119.914 -0.021 0.000 3.078 30 V HA 0.086 4.206 4.120 -0.000 0.000 0.344 30 V C -0.083 176.011 176.094 0.000 0.000 1.409 30 V CA -0.183 62.114 62.300 -0.007 0.000 1.146 30 V CB 0.979 32.800 31.823 -0.003 0.000 1.126 30 V HN 0.292 nan 8.190 nan 0.000 0.513 31 T N 1.425 115.976 114.554 -0.004 0.000 2.908 31 T HA -0.024 4.326 4.350 -0.000 0.000 0.325 31 T C 0.077 174.788 174.700 0.017 0.000 1.092 31 T CA 0.721 62.824 62.100 0.004 0.000 1.125 31 T CB 0.498 69.365 68.868 -0.001 0.000 1.016 31 T HN 0.318 nan 8.240 nan 0.000 0.550 32 D N 1.138 121.553 120.400 0.025 0.000 2.473 32 D HA 0.209 4.849 4.640 -0.000 0.000 0.226 32 D C 0.455 176.782 176.300 0.045 0.000 1.089 32 D CA -0.553 53.472 54.000 0.042 0.000 0.883 32 D CB 0.532 41.360 40.800 0.047 0.000 1.029 32 D HN 0.390 nan 8.370 nan 0.000 0.517 33 K N 2.351 122.781 120.400 0.049 0.000 2.458 33 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 33 K C 0.241 176.885 176.600 0.072 0.000 1.024 33 K CA 0.142 56.456 56.287 0.046 0.000 1.108 33 K CB 0.552 33.071 32.500 0.032 0.000 0.846 33 K HN 0.344 nan 8.250 nan 0.000 0.518 34 L N 1.747 123.041 121.223 0.119 0.000 2.276 34 L HA 0.248 4.587 4.340 -0.000 0.000 0.286 34 L C -0.436 176.513 176.870 0.131 0.000 1.024 34 L CA -0.436 54.536 54.840 0.220 0.000 0.826 34 L CB 1.477 43.745 42.059 0.349 0.000 1.211 34 L HN -0.071 nan 8.230 nan 0.000 0.422 35 T N 3.559 118.089 114.554 -0.040 0.000 2.794 35 T HA 0.370 4.720 4.350 -0.000 0.000 0.280 35 T C -2.522 171.755 174.700 -0.705 0.000 0.987 35 T CA -1.555 60.398 62.100 -0.245 0.000 0.993 35 T CB 1.667 70.488 68.868 -0.078 0.000 0.939 35 T HN 0.230 nan 8.240 nan 0.000 0.449 36 P HA 0.270 nan 4.420 nan 0.000 0.276 36 P C 0.254 177.357 177.300 -0.328 0.000 1.253 36 P CA -0.398 62.095 63.100 -1.013 0.000 0.766 36 P CB 0.522 31.887 31.700 -0.559 0.000 0.845 37 I N 1.393 121.882 120.570 -0.135 0.000 3.081 37 I HA 0.130 4.300 4.170 -0.000 0.000 0.274 37 I C 0.936 177.145 176.117 0.153 0.000 1.178 37 I CA 1.416 62.758 61.300 0.069 0.000 1.460 37 I CB -0.746 37.372 38.000 0.197 0.000 1.137 37 I HN 0.463 nan 8.210 nan 0.000 0.443 38 H N 0.146 119.261 119.070 0.074 0.000 3.003 38 H HA 0.117 4.673 4.556 0.000 0.000 0.327 38 H C -0.020 175.399 175.328 0.152 0.000 1.353 38 H CA -0.404 55.706 56.048 0.104 0.000 1.142 38 H CB 1.676 31.506 29.762 0.113 0.000 1.864 38 H HN -0.170 nan 8.280 nan 0.000 0.529 39 D N 1.289 121.814 120.400 0.208 0.000 2.339 39 D HA -0.221 4.419 4.640 -0.000 0.000 0.189 39 D C 0.714 177.228 176.300 0.356 0.000 1.022 39 D CA 1.780 55.947 54.000 0.277 0.000 0.884 39 D CB 0.201 41.177 40.800 0.293 0.000 0.916 39 D HN 0.407 nan 8.370 nan 0.000 0.453 40 R N -0.788 119.964 120.500 0.420 0.000 2.659 40 R HA 0.402 4.742 4.340 -0.000 0.000 0.418 40 R C -0.332 176.191 176.300 0.373 0.000 1.076 40 R CA -0.127 56.198 56.100 0.375 0.000 1.093 40 R CB 1.053 31.594 30.300 0.402 0.000 1.400 40 R HN 0.103 nan 8.270 nan 0.000 0.583 41 I N 0.542 121.361 120.570 0.415 0.000 2.498 41 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 41 I C -0.902 175.502 176.117 0.479 0.000 1.032 41 I CA -0.797 60.729 61.300 0.376 0.000 1.073 41 I CB 1.676 39.836 38.000 0.268 0.000 1.251 41 I HN -0.154 nan 8.210 nan 0.000 0.426 42 F N 4.565 124.604 119.950 0.148 0.000 2.620 42 F HA 0.694 5.221 4.527 -0.000 0.000 0.320 42 F C -0.144 175.708 175.800 0.086 0.000 1.069 42 F CA -0.915 57.158 58.000 0.121 0.000 0.953 42 F CB 1.964 41.023 39.000 0.098 0.000 1.322 42 F HN 0.562 nan 8.300 nan 0.000 0.479 43 C N -0.056 119.347 119.300 0.171 0.000 2.797 43 C HA 0.866 5.326 4.460 -0.000 0.000 0.306 43 C C -0.974 174.039 174.990 0.038 0.000 1.207 43 C CA -1.247 57.779 59.018 0.014 0.000 1.507 43 C CB 0.410 28.038 27.740 -0.186 0.000 2.028 43 C HN 0.837 nan 8.230 nan 0.000 0.475 44 C N 2.534 121.830 119.300 -0.008 0.000 2.376 44 C HA 0.829 5.289 4.460 -0.000 0.000 0.335 44 C C 0.282 175.249 174.990 -0.038 0.000 1.229 44 C CA -0.447 58.580 59.018 0.014 0.000 1.867 44 C CB 0.508 28.261 27.740 0.020 0.000 2.319 44 C HN 0.995 nan 8.230 nan 0.000 0.515 45 R N 1.608 122.101 120.500 -0.012 0.000 2.637 45 R HA 0.753 5.093 4.340 -0.000 0.000 0.291 45 R C -0.615 175.681 176.300 -0.005 0.000 0.963 45 R CA -0.081 56.009 56.100 -0.017 0.000 0.901 45 R CB 1.853 32.156 30.300 0.006 0.000 1.160 45 R HN 0.907 nan 8.270 nan 0.000 0.457 46 S N 0.276 115.972 115.700 -0.007 0.000 2.564 46 S HA 0.907 5.377 4.470 -0.000 0.000 0.274 46 S C 0.032 174.636 174.600 0.006 0.000 1.124 46 S CA -0.169 58.031 58.200 -0.001 0.000 0.869 46 S CB 2.397 65.593 63.200 -0.007 0.000 1.105 46 S HN 1.033 nan 8.310 nan 0.000 0.472 47 G N 1.185 109.990 108.800 0.010 0.000 2.384 47 G HA2 0.104 4.064 3.960 -0.000 0.000 0.200 47 G HA3 0.104 4.064 3.960 -0.000 0.000 0.200 47 G C -0.183 174.727 174.900 0.017 0.000 1.205 47 G CA -0.301 44.808 45.100 0.015 0.000 1.116 47 G HN 1.893 nan 8.290 nan 0.000 0.547 48 S N 1.098 116.810 115.700 0.020 0.000 2.481 48 S HA 0.499 4.969 4.470 -0.000 0.000 0.282 48 S C 1.771 176.383 174.600 0.019 0.000 1.243 48 S CA 0.758 58.969 58.200 0.018 0.000 1.078 48 S CB 0.647 63.858 63.200 0.018 0.000 0.916 48 S HN 2.103 nan 8.310 nan 0.000 0.495 49 A N 6.126 128.956 122.820 0.016 0.000 1.873 49 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 49 A C 2.459 180.053 177.584 0.016 0.000 1.193 49 A CA 2.039 54.085 52.037 0.016 0.000 0.629 49 A CB -1.525 17.483 19.000 0.012 0.000 0.826 49 A HN 1.287 nan 8.150 nan 0.000 0.447 50 A N -0.216 122.611 122.820 0.012 0.000 1.908 50 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 50 A C 1.799 179.388 177.584 0.008 0.000 1.181 50 A CA 2.069 54.109 52.037 0.006 0.000 0.627 50 A CB -0.640 18.360 19.000 0.001 0.000 0.818 50 A HN 0.503 nan 8.150 nan 0.000 0.445 51 D N -0.512 119.896 120.400 0.014 0.000 2.097 51 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 51 D C 2.402 178.729 176.300 0.045 0.000 0.984 51 D CA 2.292 56.305 54.000 0.021 0.000 0.826 51 D CB -0.823 39.993 40.800 0.027 0.000 0.973 51 D HN 0.618 nan 8.370 nan 0.000 0.460 52 T N -1.265 113.320 114.554 0.052 0.000 2.867 52 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 52 T C 1.935 176.686 174.700 0.084 0.000 1.057 52 T CA 1.069 63.217 62.100 0.080 0.000 1.136 52 T CB -0.264 68.637 68.868 0.056 0.000 0.874 52 T HN 0.135 nan 8.240 nan 0.000 0.466 53 Q N 1.019 120.849 119.800 0.049 0.000 2.016 53 Q HA 0.111 4.451 4.340 -0.000 0.000 0.200 53 Q C 2.922 178.940 176.000 0.031 0.000 0.978 53 Q CA 1.433 57.258 55.803 0.037 0.000 0.833 53 Q CB -0.525 28.224 28.738 0.018 0.000 0.895 53 Q HN 0.696 nan 8.270 nan 0.000 0.427 54 A N 0.389 123.218 122.820 0.015 0.000 1.917 54 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 54 A C 2.337 179.921 177.584 0.000 0.000 1.182 54 A CA 1.652 53.686 52.037 -0.006 0.000 0.633 54 A CB -0.887 18.098 19.000 -0.025 0.000 0.819 54 A HN 0.235 nan 8.150 nan 0.000 0.448 55 V N -0.381 119.554 119.914 0.035 0.000 2.358 55 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 55 V C 3.058 179.154 176.094 0.003 0.000 1.047 55 V CA 1.922 64.246 62.300 0.039 0.000 1.035 55 V CB -1.154 30.757 31.823 0.148 0.000 0.658 55 V HN 0.639 nan 8.190 nan 0.000 0.452 56 A N -0.153 122.741 122.820 0.124 0.000 1.902 56 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 56 A C 2.002 179.593 177.584 0.012 0.000 1.181 56 A CA 1.995 54.112 52.037 0.134 0.000 0.623 56 A CB -0.640 18.486 19.000 0.211 0.000 0.818 56 A HN 0.548 nan 8.150 nan 0.000 0.443 57 D N 0.201 120.608 120.400 0.012 0.000 2.123 57 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 57 D C 2.228 178.537 176.300 0.015 0.000 0.992 57 D CA 1.542 55.544 54.000 0.003 0.000 0.833 57 D CB -0.464 40.327 40.800 -0.015 0.000 0.954 57 D HN 0.439 nan 8.370 nan 0.000 0.455 58 A N 0.715 123.530 122.820 -0.009 0.000 1.902 58 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 58 A C 2.556 180.125 177.584 -0.024 0.000 1.181 58 A CA 1.340 53.391 52.037 0.023 0.000 0.623 58 A CB -0.694 18.293 19.000 -0.022 0.000 0.818 58 A HN 0.163 nan 8.150 nan 0.000 0.443 59 V N -0.482 119.317 119.914 -0.193 0.000 2.427 59 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 59 V C 2.671 178.703 176.094 -0.103 0.000 1.051 59 V CA 2.305 64.427 62.300 -0.297 0.000 1.048 59 V CB -1.290 30.052 31.823 -0.801 0.000 0.666 59 V HN 0.581 nan 8.190 nan 0.000 0.456 60 T N -0.439 114.100 114.554 -0.025 0.000 2.746 60 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 60 T C 1.792 176.571 174.700 0.131 0.000 1.039 60 T CA 2.163 64.300 62.100 0.061 0.000 1.142 60 T CB -0.368 68.530 68.868 0.050 0.000 0.866 60 T HN 0.593 nan 8.240 nan 0.000 0.444 61 Y N 1.846 122.140 120.300 -0.010 0.000 2.145 61 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 61 Y C 2.464 178.394 175.900 0.050 0.000 1.145 61 Y CA 1.261 59.369 58.100 0.013 0.000 1.148 61 Y CB -0.748 37.698 38.460 -0.023 0.000 0.981 61 Y HN 0.206 nan 8.280 nan 0.000 0.507 62 Q N -0.609 119.112 119.800 -0.132 0.000 2.061 62 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 62 Q C 2.212 178.206 176.000 -0.010 0.000 0.984 62 Q CA 1.917 57.595 55.803 -0.207 0.000 0.846 62 Q CB -0.382 28.258 28.738 -0.163 0.000 0.902 62 Q HN 0.465 nan 8.270 nan 0.000 0.421 63 L N -0.149 121.104 121.223 0.051 0.000 2.056 63 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 63 L C 2.114 179.128 176.870 0.240 0.000 1.078 63 L CA 2.011 56.946 54.840 0.158 0.000 0.749 63 L CB -1.005 41.147 42.059 0.155 0.000 0.901 63 L HN 0.235 nan 8.230 nan 0.000 0.433 64 G N -1.428 107.500 108.800 0.214 0.000 2.442 64 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.219 64 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.219 64 G C 1.601 176.605 174.900 0.174 0.000 1.141 64 G CA 0.943 46.160 45.100 0.196 0.000 0.763 64 G HN 0.428 nan 8.290 nan 0.000 0.554 65 F N 0.547 120.513 119.950 0.026 0.000 2.163 65 F HA 0.034 4.561 4.527 -0.000 0.000 0.297 65 F C 2.396 178.218 175.800 0.037 0.000 1.094 65 F CA 1.703 59.701 58.000 -0.003 0.000 1.290 65 F CB -0.432 38.501 39.000 -0.111 0.000 1.017 65 F HN 0.320 nan 8.300 nan 0.000 0.483 66 H N -0.873 118.240 119.070 0.073 0.000 2.319 66 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 66 H C 2.108 177.388 175.328 -0.080 0.000 1.092 66 H CA 1.768 57.812 56.048 -0.008 0.000 1.302 66 H CB -0.064 29.715 29.762 0.028 0.000 1.373 66 H HN 0.285 nan 8.280 nan 0.000 0.497 67 S N 0.394 116.001 115.700 -0.154 0.000 2.368 67 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 67 S C 2.338 176.845 174.600 -0.154 0.000 1.029 67 S CA 0.983 59.074 58.200 -0.182 0.000 0.988 67 S CB -0.066 63.161 63.200 0.045 0.000 0.838 67 S HN 0.357 nan 8.310 nan 0.000 0.462 68 I N 1.389 121.875 120.570 -0.140 0.000 2.252 68 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 68 I C 2.646 178.623 176.117 -0.234 0.000 1.102 68 I CA 1.214 62.421 61.300 -0.155 0.000 1.385 68 I CB -0.293 37.615 38.000 -0.153 0.000 1.064 68 I HN 0.351 nan 8.210 nan 0.000 0.414 69 E N 1.141 121.120 120.200 -0.368 0.000 2.153 69 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 69 E C 2.126 178.591 176.600 -0.224 0.000 0.988 69 E CA 1.042 57.225 56.400 -0.360 0.000 0.811 69 E CB 0.127 29.538 29.700 -0.482 0.000 0.746 69 E HN 0.485 nan 8.360 nan 0.000 0.466 70 L N 0.196 121.275 121.223 -0.239 0.000 2.554 70 L HA 0.077 4.417 4.340 -0.000 0.000 0.225 70 L C 0.657 177.442 176.870 -0.142 0.000 1.104 70 L CA -0.165 54.557 54.840 -0.196 0.000 0.866 70 L CB 0.093 41.980 42.059 -0.286 0.000 1.047 70 L HN 0.178 nan 8.230 nan 0.000 0.468 71 N N 2.239 120.859 118.700 -0.133 0.000 2.671 71 N HA -0.224 4.516 4.740 -0.000 0.000 0.261 71 N C -0.361 175.108 175.510 -0.069 0.000 1.053 71 N CA 0.900 53.901 53.050 -0.082 0.000 0.732 71 N CB -0.474 37.976 38.487 -0.063 0.000 0.887 71 N HN 0.591 nan 8.380 nan 0.000 0.546 72 E N -0.335 119.817 120.200 -0.080 0.000 2.396 72 E HA 0.368 4.718 4.350 -0.000 0.000 0.280 72 E C -2.894 173.663 176.600 -0.071 0.000 1.065 72 E CA -1.573 54.786 56.400 -0.069 0.000 0.831 72 E CB 1.514 31.155 29.700 -0.098 0.000 1.272 72 E HN 0.033 nan 8.360 nan 0.000 0.443 73 P HA 0.188 nan 4.420 nan 0.000 0.276 73 P C -2.492 174.706 177.300 -0.171 0.000 1.235 73 P CA -0.877 62.177 63.100 -0.076 0.000 0.772 73 P CB 0.173 31.866 31.700 -0.012 0.000 0.871 74 P HA 0.114 nan 4.420 nan 0.000 0.275 74 P C -0.456 176.759 177.300 -0.141 0.000 1.228 74 P CA -0.042 62.935 63.100 -0.205 0.000 0.786 74 P CB 0.872 32.415 31.700 -0.262 0.000 0.927 75 L N 2.087 123.280 121.223 -0.051 0.000 2.436 75 L HA 0.071 4.411 4.340 -0.000 0.000 0.265 75 L C 2.134 179.000 176.870 -0.006 0.000 1.168 75 L CA -0.594 54.222 54.840 -0.039 0.000 0.815 75 L CB 0.494 42.557 42.059 0.007 0.000 1.109 75 L HN 0.176 nan 8.230 nan 0.000 0.462 76 V N 1.067 120.995 119.914 0.023 0.000 2.453 76 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 76 V C 2.257 178.358 176.094 0.012 0.000 1.048 76 V CA 1.472 63.828 62.300 0.093 0.000 1.049 76 V CB -0.908 31.037 31.823 0.204 0.000 0.672 76 V HN 0.848 nan 8.190 nan 0.000 0.457 77 H N 0.303 119.302 119.070 -0.119 0.000 2.421 77 H HA -0.138 4.418 4.556 0.000 0.000 0.298 77 H C 2.278 177.434 175.328 -0.286 0.000 1.087 77 H CA 2.011 57.820 56.048 -0.399 0.000 1.330 77 H CB 0.082 29.728 29.762 -0.194 0.000 1.388 77 H HN 0.393 nan 8.280 nan 0.000 0.526 78 T N 0.592 115.120 114.554 -0.044 0.000 2.701 78 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 78 T C 2.259 176.891 174.700 -0.114 0.000 1.040 78 T CA 1.343 63.403 62.100 -0.067 0.000 1.147 78 T CB -0.569 68.297 68.868 -0.004 0.000 0.865 78 T HN 0.494 nan 8.240 nan 0.000 0.426 79 A N 1.479 124.270 122.820 -0.049 0.000 1.948 79 A HA 0.030 4.350 4.320 -0.000 0.000 0.220 79 A C 2.603 180.234 177.584 0.079 0.000 1.177 79 A CA 2.053 54.110 52.037 0.034 0.000 0.636 79 A CB -1.104 17.971 19.000 0.124 0.000 0.815 79 A HN 0.521 nan 8.150 nan 0.000 0.449 80 A N -0.802 121.956 122.820 -0.104 0.000 1.877 80 A HA -0.063 4.256 4.320 -0.000 0.000 0.216 80 A C 2.447 179.943 177.584 -0.147 0.000 1.186 80 A CA 2.017 53.958 52.037 -0.161 0.000 0.620 80 A CB -0.951 17.662 19.000 -0.644 0.000 0.822 80 A HN 0.449 nan 8.150 nan 0.000 0.443 81 S N -0.070 115.453 115.700 -0.296 0.000 2.370 81 S HA -0.124 4.346 4.470 -0.000 0.000 0.226 81 S C 1.772 176.312 174.600 -0.100 0.000 1.033 81 S CA 1.505 59.576 58.200 -0.216 0.000 1.011 81 S CB -0.465 62.602 63.200 -0.223 0.000 0.852 81 S HN 0.511 nan 8.310 nan 0.000 0.457 82 L N -0.613 120.550 121.223 -0.100 0.000 2.201 82 L HA -0.069 4.270 4.340 -0.000 0.000 0.212 82 L C 2.011 178.808 176.870 -0.122 0.000 1.105 82 L CA 1.148 55.911 54.840 -0.127 0.000 0.775 82 L CB -0.478 41.468 42.059 -0.189 0.000 0.913 82 L HN 0.292 nan 8.230 nan 0.000 0.440 83 F N 0.170 120.093 119.950 -0.044 0.000 2.149 83 F HA -0.133 4.394 4.527 -0.000 0.000 0.294 83 F C 2.716 178.517 175.800 0.002 0.000 1.095 83 F CA 1.124 59.118 58.000 -0.009 0.000 1.276 83 F CB -0.138 38.854 39.000 -0.013 0.000 1.023 83 F HN -0.106 nan 8.300 nan 0.000 0.480 84 K N 0.756 121.256 120.400 0.167 0.000 2.103 84 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 84 K C 1.830 178.487 176.600 0.096 0.000 1.048 84 K CA 1.555 57.897 56.287 0.092 0.000 0.930 84 K CB -0.246 32.250 32.500 -0.007 0.000 0.716 84 K HN 0.199 nan 8.250 nan 0.000 0.444 85 E N 0.477 120.708 120.200 0.052 0.000 2.051 85 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 85 E C 2.161 178.811 176.600 0.084 0.000 0.991 85 E CA 1.293 57.725 56.400 0.054 0.000 0.799 85 E CB -0.228 29.473 29.700 0.000 0.000 0.748 85 E HN 0.412 nan 8.360 nan 0.000 0.449 86 M N -0.283 119.377 119.600 0.100 0.000 2.175 86 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 86 M C 2.510 178.944 176.300 0.223 0.000 1.063 86 M CA 0.960 56.374 55.300 0.190 0.000 1.119 86 M CB -0.161 32.532 32.600 0.155 0.000 1.377 86 M HN 0.125 nan 8.290 nan 0.000 0.415 87 C N -1.124 118.292 119.300 0.192 0.000 2.448 87 C HA -0.119 4.341 4.460 -0.000 0.000 0.280 87 C C 2.569 177.655 174.990 0.161 0.000 1.398 87 C CA 0.299 59.426 59.018 0.182 0.000 1.774 87 C CB -1.068 26.780 27.740 0.181 0.000 1.888 87 C HN 0.526 nan 8.230 nan 0.000 0.519 88 Y N 1.684 121.996 120.300 0.021 0.000 2.231 88 Y HA 0.021 4.571 4.550 0.000 0.000 0.294 88 Y C 2.743 178.600 175.900 -0.073 0.000 1.120 88 Y CA 1.494 59.582 58.100 -0.019 0.000 1.141 88 Y CB -0.655 37.785 38.460 -0.033 0.000 1.022 88 Y HN 0.105 nan 8.280 nan 0.000 0.523 89 R N -0.778 119.619 120.500 -0.171 0.000 2.103 89 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 89 R C 0.563 176.502 176.300 -0.603 0.000 1.142 89 R CA 2.113 57.930 56.100 -0.472 0.000 0.960 89 R CB -0.522 29.440 30.300 -0.563 0.000 0.858 89 R HN 0.475 nan 8.270 nan 0.000 0.439 90 Y N 0.536 120.791 120.300 -0.076 0.000 2.720 90 Y HA 0.208 4.758 4.550 0.000 0.000 0.277 90 Y C 1.378 177.243 175.900 -0.058 0.000 1.144 90 Y CA -0.549 57.513 58.100 -0.062 0.000 1.221 90 Y CB 0.331 38.773 38.460 -0.028 0.000 1.163 90 Y HN 0.113 nan 8.280 nan 0.000 0.537 91 R N -0.185 120.305 120.500 -0.017 0.000 2.170 91 R HA -0.178 4.162 4.340 -0.000 0.000 0.242 91 R C 0.754 177.057 176.300 0.005 0.000 1.145 91 R CA 1.753 57.849 56.100 -0.007 0.000 0.984 91 R CB -0.170 30.088 30.300 -0.070 0.000 0.869 91 R HN 0.208 nan 8.270 nan 0.000 0.455 92 E N 0.779 120.974 120.200 -0.008 0.000 2.358 92 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 92 E C 0.413 177.029 176.600 0.028 0.000 1.010 92 E CA 0.717 57.118 56.400 0.002 0.000 0.856 92 E CB 0.148 29.839 29.700 -0.014 0.000 0.795 92 E HN 0.513 nan 8.360 nan 0.000 0.504 93 D N -0.196 120.239 120.400 0.058 0.000 2.469 93 D HA 0.176 4.816 4.640 -0.000 0.000 0.215 93 D C 0.376 176.701 176.300 0.042 0.000 1.154 93 D CA 0.046 54.075 54.000 0.049 0.000 0.832 93 D CB 1.285 42.120 40.800 0.058 0.000 1.008 93 D HN 0.067 nan 8.370 nan 0.000 0.506 94 L N 0.290 121.546 121.223 0.056 0.000 2.323 94 L HA 0.536 4.876 4.340 -0.000 0.000 0.265 94 L C -0.195 176.701 176.870 0.044 0.000 1.012 94 L CA -0.581 54.290 54.840 0.051 0.000 0.820 94 L CB 2.853 44.961 42.059 0.081 0.000 1.334 94 L HN -0.292 nan 8.230 nan 0.000 0.427 95 M N 2.477 122.100 119.600 0.038 0.000 1.986 95 M HA 0.497 4.977 4.480 -0.000 0.000 0.247 95 M C -1.203 175.118 176.300 0.036 0.000 0.851 95 M CA -0.249 55.070 55.300 0.033 0.000 0.785 95 M CB 1.395 34.010 32.600 0.024 0.000 1.554 95 M HN 0.665 nan 8.290 nan 0.000 0.361 96 A N 1.354 124.201 122.820 0.044 0.000 2.343 96 A HA 0.880 5.200 4.320 -0.000 0.000 0.308 96 A C -0.155 177.447 177.584 0.029 0.000 1.092 96 A CA -0.577 51.486 52.037 0.043 0.000 0.751 96 A CB 1.321 20.365 19.000 0.073 0.000 1.203 96 A HN 0.744 nan 8.150 nan 0.000 0.452 97 G N 2.505 111.311 108.800 0.009 0.000 2.671 97 G HA2 0.544 4.503 3.960 -0.000 0.000 0.318 97 G HA3 0.544 4.503 3.960 -0.000 0.000 0.318 97 G C -0.641 174.238 174.900 -0.036 0.000 1.250 97 G CA -0.196 44.901 45.100 -0.005 0.000 1.028 97 G HN 0.481 nan 8.290 nan 0.000 0.501 98 I N 2.359 122.889 120.570 -0.067 0.000 2.562 98 I HA 0.533 4.703 4.170 -0.000 0.000 0.301 98 I C -0.169 175.861 176.117 -0.145 0.000 1.003 98 I CA -1.297 59.910 61.300 -0.156 0.000 1.127 98 I CB 1.985 39.794 38.000 -0.319 0.000 1.304 98 I HN 0.275 nan 8.210 nan 0.000 0.446 99 I N 5.658 126.137 120.570 -0.150 0.000 2.466 99 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 99 I C -0.971 175.089 176.117 -0.095 0.000 1.026 99 I CA -0.642 60.607 61.300 -0.085 0.000 1.078 99 I CB 2.337 40.315 38.000 -0.036 0.000 1.249 99 I HN 0.286 nan 8.210 nan 0.000 0.429 100 I N 6.026 126.580 120.570 -0.027 0.000 2.389 100 I HA 0.676 4.846 4.170 -0.000 0.000 0.288 100 I C -0.024 176.182 176.117 0.148 0.000 0.999 100 I CA -0.079 61.245 61.300 0.041 0.000 1.129 100 I CB 1.797 39.833 38.000 0.060 0.000 1.288 100 I HN 0.557 nan 8.210 nan 0.000 0.444 101 A N 3.945 126.856 122.820 0.151 0.000 2.475 101 A HA 1.032 5.352 4.320 -0.000 0.000 0.301 101 A C -0.286 177.405 177.584 0.178 0.000 1.059 101 A CA -0.189 51.930 52.037 0.136 0.000 0.710 101 A CB 1.774 20.826 19.000 0.086 0.000 1.288 101 A HN 0.951 nan 8.150 nan 0.000 0.408 102 G N -1.031 107.861 108.800 0.154 0.000 2.342 102 G HA2 0.437 4.397 3.960 -0.000 0.000 0.297 102 G HA3 0.437 4.397 3.960 -0.000 0.000 0.297 102 G C -2.148 172.865 174.900 0.188 0.000 1.313 102 G CA -0.452 44.764 45.100 0.193 0.000 0.830 102 G HN 1.443 nan 8.290 nan 0.000 0.506 103 W N 0.988 122.316 121.300 0.045 0.000 2.606 103 W HA 0.724 5.384 4.660 -0.000 0.000 0.332 103 W C -1.289 175.253 176.519 0.038 0.000 1.052 103 W CA -0.676 56.678 57.345 0.014 0.000 1.223 103 W CB 2.024 31.483 29.460 -0.001 0.000 1.383 103 W HN 0.396 nan 8.180 nan 0.000 0.524 104 D N 6.233 125.924 120.400 -1.181 0.000 2.492 104 D HA 0.278 4.918 4.640 -0.000 0.000 0.248 104 D C -1.870 173.486 176.300 -1.575 0.000 1.101 104 D CA -2.023 51.360 54.000 -1.029 0.000 0.840 104 D CB 2.946 43.464 40.800 -0.470 0.000 1.209 104 D HN 0.066 nan 8.370 nan 0.000 0.524 105 P HA -0.108 nan 4.420 nan 0.000 0.221 105 P C 0.932 178.014 177.300 -0.363 0.000 1.145 105 P CA 1.047 63.663 63.100 -0.806 0.000 0.795 105 P CB 0.464 32.001 31.700 -0.271 0.000 0.775 106 Q N -1.070 118.524 119.800 -0.344 0.000 2.373 106 Q HA -0.006 4.334 4.340 -0.000 0.000 0.210 106 Q C 1.353 177.259 176.000 -0.156 0.000 0.913 106 Q CA 0.721 56.415 55.803 -0.182 0.000 0.911 106 Q CB 0.301 28.956 28.738 -0.137 0.000 1.040 106 Q HN 0.022 nan 8.270 nan 0.000 0.521 107 E N -0.829 119.241 120.200 -0.216 0.000 2.572 107 E HA 0.205 4.555 4.350 -0.000 0.000 0.220 107 E C 0.637 177.149 176.600 -0.146 0.000 0.945 107 E CA 0.585 56.905 56.400 -0.134 0.000 1.070 107 E CB 1.469 31.122 29.700 -0.078 0.000 1.090 107 E HN 0.429 nan 8.360 nan 0.000 0.506 108 G N 1.064 109.678 108.800 -0.309 0.000 2.509 108 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.259 108 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.259 108 G C 0.415 175.229 174.900 -0.143 0.000 1.169 108 G CA -0.386 44.600 45.100 -0.189 0.000 0.953 108 G HN 0.406 nan 8.290 nan 0.000 0.563 109 G N 0.512 109.348 108.800 0.060 0.000 2.353 109 G HA2 0.659 4.619 3.960 -0.000 0.000 0.284 109 G HA3 0.659 4.619 3.960 -0.000 0.000 0.284 109 G C -0.095 174.771 174.900 -0.058 0.000 1.172 109 G CA 0.849 45.949 45.100 0.001 0.000 0.854 109 G HN 1.056 nan 8.290 nan 0.000 0.485 110 Q N 0.181 119.949 119.800 -0.054 0.000 2.418 110 Q HA 0.627 4.967 4.340 -0.000 0.000 0.282 110 Q C -1.776 174.130 176.000 -0.157 0.000 1.044 110 Q CA -1.055 54.666 55.803 -0.136 0.000 0.813 110 Q CB 2.628 31.291 28.738 -0.125 0.000 1.428 110 Q HN 0.303 nan 8.270 nan 0.000 0.402 111 V N 1.845 121.564 119.914 -0.325 0.000 2.577 111 V HA 0.480 4.600 4.120 -0.000 0.000 0.303 111 V C -1.598 174.235 176.094 -0.436 0.000 1.042 111 V CA -0.634 61.527 62.300 -0.232 0.000 0.872 111 V CB 1.140 32.898 31.823 -0.108 0.000 0.998 111 V HN 0.680 nan 8.190 nan 0.000 0.423 112 Y N 1.478 121.761 120.300 -0.027 0.000 2.429 112 Y HA 0.634 5.184 4.550 -0.000 0.000 0.342 112 Y C 0.569 176.429 175.900 -0.067 0.000 1.004 112 Y CA -0.548 57.523 58.100 -0.047 0.000 1.075 112 Y CB 2.383 40.810 38.460 -0.055 0.000 1.214 112 Y HN 0.510 nan 8.280 nan 0.000 0.455 113 S N 1.633 117.378 115.700 0.074 0.000 2.475 113 S HA 0.651 5.121 4.470 -0.000 0.000 0.298 113 S C -0.951 173.661 174.600 0.020 0.000 1.119 113 S CA -0.683 57.524 58.200 0.012 0.000 1.085 113 S CB 1.074 64.259 63.200 -0.025 0.000 1.028 113 S HN 0.389 nan 8.310 nan 0.000 0.489 114 V N 6.442 126.352 119.914 -0.008 0.000 2.383 114 V HA 0.325 4.445 4.120 -0.000 0.000 0.264 114 V C -2.074 174.023 176.094 0.005 0.000 1.001 114 V CA -1.433 60.869 62.300 0.003 0.000 0.828 114 V CB 1.002 32.825 31.823 0.000 0.000 1.069 114 V HN 0.648 nan 8.190 nan 0.000 0.451 115 P HA 0.268 nan 4.420 nan 0.000 0.289 115 P C 1.304 178.626 177.300 0.036 0.000 1.299 115 P CA -0.408 62.702 63.100 0.018 0.000 0.766 115 P CB 0.825 32.534 31.700 0.016 0.000 1.226 116 M N 0.049 119.670 119.600 0.034 0.000 2.405 116 M HA -0.209 4.271 4.480 -0.000 0.000 0.256 116 M C 2.320 178.655 176.300 0.059 0.000 1.067 116 M CA 2.824 58.149 55.300 0.042 0.000 1.073 116 M CB -2.710 29.909 32.600 0.031 0.000 1.273 116 M HN 0.616 nan 8.290 nan 0.000 0.443 117 G N -1.526 107.311 108.800 0.062 0.000 2.507 117 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.221 117 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.221 117 G C 1.232 176.231 174.900 0.165 0.000 1.119 117 G CA 1.927 47.084 45.100 0.094 0.000 0.751 117 G HN 0.869 nan 8.290 nan 0.000 0.574 118 G N -1.006 107.882 108.800 0.147 0.000 2.192 118 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.193 118 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.193 118 G C 0.519 175.484 174.900 0.108 0.000 0.999 118 G CA 0.346 45.565 45.100 0.198 0.000 0.659 118 G HN 0.978 nan 8.290 nan 0.000 0.503 119 M N -0.385 119.247 119.600 0.054 0.000 2.198 119 M HA 0.811 5.291 4.480 -0.000 0.000 0.315 119 M C 0.289 176.584 176.300 -0.008 0.000 1.134 119 M CA -0.116 55.175 55.300 -0.015 0.000 1.171 119 M CB 1.022 33.616 32.600 -0.010 0.000 1.413 119 M HN 0.279 nan 8.290 nan 0.000 0.467 120 M N 3.025 122.610 119.600 -0.024 0.000 2.326 120 M HA 0.691 5.171 4.480 -0.000 0.000 0.292 120 M C -2.384 173.935 176.300 0.032 0.000 1.081 120 M CA -0.726 54.573 55.300 -0.002 0.000 0.919 120 M CB 2.219 34.789 32.600 -0.051 0.000 1.634 120 M HN 0.763 nan 8.290 nan 0.000 0.451 121 V N 4.628 124.586 119.914 0.073 0.000 2.932 121 V HA 0.602 4.722 4.120 -0.000 0.000 0.307 121 V C -1.403 174.751 176.094 0.101 0.000 1.147 121 V CA -0.683 61.663 62.300 0.077 0.000 0.951 121 V CB 2.626 34.457 31.823 0.013 0.000 1.031 121 V HN 1.010 nan 8.190 nan 0.000 0.426 122 R N 4.104 124.649 120.500 0.073 0.000 2.404 122 R HA 0.667 5.007 4.340 -0.000 0.000 0.291 122 R C -0.807 175.397 176.300 -0.159 0.000 1.025 122 R CA -0.306 55.712 56.100 -0.137 0.000 0.991 122 R CB 1.183 31.377 30.300 -0.177 0.000 1.053 122 R HN 0.842 nan 8.270 nan 0.000 0.479 123 Q N 1.001 120.664 119.800 -0.229 0.000 2.456 123 Q HA 0.236 4.576 4.340 -0.000 0.000 0.284 123 Q C 0.414 176.300 176.000 -0.191 0.000 1.061 123 Q CA -0.829 54.845 55.803 -0.214 0.000 0.799 123 Q CB 2.364 30.937 28.738 -0.275 0.000 1.445 123 Q HN 0.677 nan 8.270 nan 0.000 0.411 124 S N 0.492 116.091 115.700 -0.168 0.000 2.356 124 S HA -0.044 4.425 4.470 -0.000 0.000 0.223 124 S C 0.311 174.932 174.600 0.034 0.000 1.032 124 S CA 1.464 59.641 58.200 -0.039 0.000 1.005 124 S CB -0.290 62.894 63.200 -0.027 0.000 0.867 124 S HN 0.550 nan 8.310 nan 0.000 0.449 125 F N -0.827 118.997 119.950 -0.210 0.000 2.641 125 F HA 0.859 5.386 4.527 -0.000 0.000 0.308 125 F C -0.928 174.803 175.800 -0.115 0.000 1.105 125 F CA -1.627 56.294 58.000 -0.131 0.000 0.964 125 F CB 0.931 39.856 39.000 -0.125 0.000 1.294 125 F HN 0.046 nan 8.300 nan 0.000 0.442 126 A N 3.338 126.115 122.820 -0.073 0.000 2.413 126 A HA 0.937 5.257 4.320 -0.000 0.000 0.307 126 A C -1.133 176.438 177.584 -0.022 0.000 1.087 126 A CA -0.873 51.071 52.037 -0.154 0.000 0.750 126 A CB 1.595 20.526 19.000 -0.114 0.000 1.296 126 A HN 1.284 nan 8.150 nan 0.000 0.423 127 I N -1.219 119.306 120.570 -0.074 0.000 2.686 127 I HA 0.927 5.097 4.170 -0.000 0.000 0.295 127 I C -0.021 176.043 176.117 -0.089 0.000 1.114 127 I CA -0.770 60.479 61.300 -0.085 0.000 1.038 127 I CB 2.264 40.159 38.000 -0.174 0.000 1.238 127 I HN 0.834 nan 8.210 nan 0.000 0.420 128 G N 2.060 110.817 108.800 -0.072 0.000 2.727 128 G HA2 0.796 4.756 3.960 -0.000 0.000 0.289 128 G HA3 0.796 4.756 3.960 -0.000 0.000 0.289 128 G C -0.424 174.450 174.900 -0.044 0.000 1.418 128 G CA -0.701 44.372 45.100 -0.045 0.000 0.818 128 G HN 1.528 nan 8.290 nan 0.000 0.486 129 G N -1.197 107.588 108.800 -0.025 0.000 2.758 129 G HA2 0.226 4.186 3.960 -0.000 0.000 0.686 129 G HA3 0.226 4.186 3.960 -0.000 0.000 0.686 129 G C 1.268 176.150 174.900 -0.030 0.000 1.389 129 G CA 0.514 45.602 45.100 -0.021 0.000 0.845 129 G HN 2.124 nan 8.290 nan 0.000 0.572 130 S N -0.118 115.571 115.700 -0.018 0.000 2.380 130 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 130 S C 2.708 177.265 174.600 -0.072 0.000 1.050 130 S CA 2.556 60.740 58.200 -0.027 0.000 1.100 130 S CB -1.031 62.178 63.200 0.015 0.000 0.984 130 S HN 2.400 nan 8.310 nan 0.000 0.434 131 G N 1.583 110.379 108.800 -0.007 0.000 2.498 131 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 131 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 131 G C 1.671 176.525 174.900 -0.077 0.000 1.119 131 G CA 1.277 46.402 45.100 0.042 0.000 0.766 131 G HN 0.874 nan 8.290 nan 0.000 0.552 132 S N 0.623 116.246 115.700 -0.128 0.000 2.402 132 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 132 S C 2.351 176.792 174.600 -0.265 0.000 1.030 132 S CA 1.783 59.854 58.200 -0.215 0.000 1.003 132 S CB -0.515 62.559 63.200 -0.210 0.000 0.813 132 S HN 0.202 nan 8.310 nan 0.000 0.477 133 S N 0.937 116.513 115.700 -0.208 0.000 2.419 133 S HA -0.037 4.433 4.470 -0.000 0.000 0.235 133 S C 1.256 175.777 174.600 -0.131 0.000 1.019 133 S CA 1.349 59.489 58.200 -0.100 0.000 0.982 133 S CB -0.554 62.430 63.200 -0.360 0.000 0.789 133 S HN 0.817 nan 8.310 nan 0.000 0.490 134 Y N 0.870 121.209 120.300 0.065 0.000 2.546 134 Y HA 0.255 4.805 4.550 -0.000 0.000 0.287 134 Y C 1.575 177.487 175.900 0.021 0.000 1.158 134 Y CA 0.007 58.129 58.100 0.036 0.000 1.307 134 Y CB -0.196 38.255 38.460 -0.015 0.000 1.036 134 Y HN 0.325 nan 8.280 nan 0.000 0.532 135 I N -4.759 115.857 120.570 0.077 0.000 3.856 135 I HA 0.189 4.359 4.170 -0.000 0.000 0.330 135 I C 0.556 176.724 176.117 0.084 0.000 1.546 135 I CA -0.340 61.004 61.300 0.073 0.000 1.132 135 I CB -0.485 37.512 38.000 -0.004 0.000 1.157 135 I HN -0.020 nan 8.210 nan 0.000 0.440 136 Y N 2.447 122.825 120.300 0.129 0.000 2.114 136 Y HA 0.035 4.584 4.550 -0.000 0.000 0.284 136 Y C 2.783 178.777 175.900 0.157 0.000 1.119 136 Y CA 2.262 60.442 58.100 0.133 0.000 1.108 136 Y CB -0.581 37.924 38.460 0.074 0.000 0.995 136 Y HN 0.286 nan 8.280 nan 0.000 0.491 137 G N -0.814 108.174 108.800 0.312 0.000 2.513 137 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.219 137 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.219 137 G C 1.517 176.542 174.900 0.209 0.000 1.160 137 G CA 1.420 46.652 45.100 0.220 0.000 0.767 137 G HN 0.461 nan 8.290 nan 0.000 0.571 138 Y N 1.071 121.443 120.300 0.120 0.000 2.014 138 Y HA -0.176 4.374 4.550 0.000 0.000 0.270 138 Y C 2.906 178.909 175.900 0.172 0.000 1.145 138 Y CA 1.954 60.118 58.100 0.107 0.000 1.106 138 Y CB -0.895 37.596 38.460 0.052 0.000 0.968 138 Y HN 0.024 nan 8.280 nan 0.000 0.484 139 V N 1.087 121.083 119.914 0.136 0.000 2.439 139 V HA -0.341 3.779 4.120 -0.000 0.000 0.253 139 V C 1.890 178.078 176.094 0.157 0.000 1.074 139 V CA 2.473 64.864 62.300 0.151 0.000 1.076 139 V CB -0.645 31.312 31.823 0.223 0.000 0.664 139 V HN 0.537 nan 8.190 nan 0.000 0.461 140 D N -0.176 120.340 120.400 0.193 0.000 2.183 140 D HA -0.019 4.621 4.640 -0.000 0.000 0.203 140 D C 2.015 178.367 176.300 0.086 0.000 0.969 140 D CA 1.426 55.546 54.000 0.200 0.000 0.842 140 D CB -0.082 40.838 40.800 0.200 0.000 0.957 140 D HN 0.516 nan 8.370 nan 0.000 0.484 141 A N -0.133 122.690 122.820 0.005 0.000 2.178 141 A HA 0.051 4.370 4.320 -0.000 0.000 0.211 141 A C 2.066 179.561 177.584 -0.149 0.000 1.157 141 A CA 0.821 52.831 52.037 -0.045 0.000 0.780 141 A CB 0.058 19.047 19.000 -0.019 0.000 0.828 141 A HN 0.111 nan 8.150 nan 0.000 0.476 142 T N -1.966 112.426 114.554 -0.270 0.000 3.042 142 T HA 0.122 4.471 4.350 -0.000 0.000 0.245 142 T C 0.495 174.853 174.700 -0.569 0.000 1.029 142 T CA -0.090 61.760 62.100 -0.418 0.000 1.120 142 T CB -0.303 68.199 68.868 -0.609 0.000 0.917 142 T HN 0.371 nan 8.240 nan 0.000 0.467 143 Y N 3.761 123.646 120.300 -0.692 0.000 2.881 143 Y HA 0.124 4.674 4.550 -0.000 0.000 0.335 143 Y C 0.498 176.138 175.900 -0.434 0.000 1.263 143 Y CA -0.191 57.436 58.100 -0.789 0.000 1.572 143 Y CB 0.138 38.280 38.460 -0.531 0.000 1.237 143 Y HN -0.026 nan 8.280 nan 0.000 0.568 144 R N 5.250 125.040 120.500 -1.184 0.000 2.599 144 R HA 0.248 4.588 4.340 -0.000 0.000 0.295 144 R C -1.046 174.641 176.300 -1.022 0.000 0.963 144 R CA -0.859 54.751 56.100 -0.817 0.000 0.883 144 R CB 1.222 31.215 30.300 -0.513 0.000 1.171 144 R HN 0.809 nan 8.270 nan 0.000 0.450 145 E N 1.542 121.393 120.200 -0.583 0.000 2.289 145 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 145 E C 0.037 176.513 176.600 -0.206 0.000 1.032 145 E CA 0.699 56.900 56.400 -0.332 0.000 0.854 145 E CB 0.803 30.448 29.700 -0.090 0.000 1.046 145 E HN 0.873 nan 8.360 nan 0.000 0.409 146 G N 4.035 112.765 108.800 -0.117 0.000 2.131 146 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.201 146 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.201 146 G C 0.200 175.057 174.900 -0.072 0.000 1.000 146 G CA 0.047 45.111 45.100 -0.059 0.000 0.680 146 G HN 0.478 nan 8.290 nan 0.000 0.514 147 M N 1.198 120.739 119.600 -0.098 0.000 2.198 147 M HA 0.460 4.940 4.480 -0.000 0.000 0.315 147 M C 1.373 177.659 176.300 -0.023 0.000 1.134 147 M CA 0.776 56.023 55.300 -0.088 0.000 1.171 147 M CB 0.481 33.008 32.600 -0.121 0.000 1.413 147 M HN 0.453 nan 8.290 nan 0.000 0.467 148 T N -2.403 112.105 114.554 -0.077 0.000 2.943 148 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 148 T C 0.687 175.204 174.700 -0.305 0.000 1.015 148 T CA -1.059 60.946 62.100 -0.159 0.000 1.042 148 T CB 1.313 70.093 68.868 -0.147 0.000 1.055 148 T HN 0.807 nan 8.240 nan 0.000 0.500 149 K N 0.211 120.178 120.400 -0.722 0.000 2.366 149 K HA -0.192 4.128 4.320 -0.000 0.000 0.202 149 K C 1.261 177.637 176.600 -0.373 0.000 1.045 149 K CA 1.511 57.196 56.287 -1.003 0.000 0.934 149 K CB 0.035 31.784 32.500 -1.252 0.000 0.746 149 K HN 0.627 nan 8.250 nan 0.000 0.470 150 E N 0.646 120.700 120.200 -0.242 0.000 2.110 150 E HA -0.072 4.277 4.350 -0.000 0.000 0.193 150 E C 1.841 178.408 176.600 -0.056 0.000 0.950 150 E CA 0.716 57.043 56.400 -0.121 0.000 0.840 150 E CB -0.235 29.402 29.700 -0.105 0.000 0.809 150 E HN 0.431 nan 8.360 nan 0.000 0.465 151 E N 0.918 121.082 120.200 -0.059 0.000 2.058 151 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 151 E C 2.300 178.937 176.600 0.062 0.000 0.997 151 E CA 1.530 57.919 56.400 -0.019 0.000 0.801 151 E CB -0.273 29.388 29.700 -0.065 0.000 0.746 151 E HN 0.154 nan 8.360 nan 0.000 0.450 152 C N 0.768 120.112 119.300 0.073 0.000 2.413 152 C HA -0.146 4.314 4.460 -0.000 0.000 0.278 152 C C 2.574 177.683 174.990 0.198 0.000 1.224 152 C CA 0.378 59.524 59.018 0.212 0.000 1.732 152 C CB -0.926 26.958 27.740 0.241 0.000 2.050 152 C HN 0.426 nan 8.230 nan 0.000 0.463 153 L N 1.198 122.479 121.223 0.098 0.000 2.263 153 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 153 L C 2.385 179.299 176.870 0.075 0.000 1.111 153 L CA 2.097 56.979 54.840 0.070 0.000 0.773 153 L CB -0.900 41.167 42.059 0.013 0.000 0.906 153 L HN 0.491 nan 8.230 nan 0.000 0.439 154 Q N -1.931 117.928 119.800 0.098 0.000 2.259 154 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 154 Q C 2.007 178.125 176.000 0.197 0.000 0.938 154 Q CA 1.070 56.938 55.803 0.109 0.000 0.872 154 Q CB -0.508 28.279 28.738 0.082 0.000 0.971 154 Q HN 0.418 nan 8.270 nan 0.000 0.494 155 F N 1.175 121.160 119.950 0.059 0.000 2.171 155 F HA -0.125 4.402 4.527 0.000 0.000 0.300 155 F C 2.037 177.910 175.800 0.121 0.000 1.090 155 F CA 2.194 60.248 58.000 0.091 0.000 1.293 155 F CB -0.910 38.111 39.000 0.035 0.000 1.013 155 F HN 0.279 nan 8.300 nan 0.000 0.486 156 T N -1.474 113.030 114.554 -0.082 0.000 2.942 156 T HA 0.075 4.425 4.350 -0.000 0.000 0.265 156 T C 2.164 176.810 174.700 -0.089 0.000 1.062 156 T CA 0.840 62.809 62.100 -0.219 0.000 1.139 156 T CB -0.910 67.901 68.868 -0.094 0.000 0.883 156 T HN 0.241 nan 8.240 nan 0.000 0.468 157 A N 2.457 125.279 122.820 0.003 0.000 1.933 157 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 157 A C 2.429 180.038 177.584 0.042 0.000 1.175 157 A CA 1.606 53.657 52.037 0.024 0.000 0.628 157 A CB -0.707 18.320 19.000 0.045 0.000 0.814 157 A HN 0.561 nan 8.150 nan 0.000 0.444 158 N N 0.355 119.106 118.700 0.085 0.000 2.135 158 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 158 N C 2.022 177.461 175.510 -0.119 0.000 1.027 158 N CA 1.505 54.627 53.050 0.121 0.000 0.849 158 N CB -0.658 38.006 38.487 0.294 0.000 1.002 158 N HN 0.428 nan 8.380 nan 0.000 0.425 159 A N 1.906 124.643 122.820 -0.139 0.000 1.883 159 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 159 A C 2.383 179.859 177.584 -0.180 0.000 1.186 159 A CA 1.102 53.006 52.037 -0.222 0.000 0.624 159 A CB -0.863 18.013 19.000 -0.207 0.000 0.822 159 A HN 0.210 nan 8.150 nan 0.000 0.444 160 L N -1.091 120.061 121.223 -0.119 0.000 2.141 160 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 160 L C 3.081 179.915 176.870 -0.060 0.000 1.094 160 L CA 0.899 55.693 54.840 -0.075 0.000 0.763 160 L CB -0.637 41.395 42.059 -0.046 0.000 0.908 160 L HN 0.480 nan 8.230 nan 0.000 0.437 161 A N 0.555 123.349 122.820 -0.044 0.000 1.855 161 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 161 A C 2.239 179.774 177.584 -0.081 0.000 1.191 161 A CA 1.279 53.320 52.037 0.006 0.000 0.613 161 A CB -0.659 18.430 19.000 0.149 0.000 0.829 161 A HN 0.306 nan 8.150 nan 0.000 0.442 162 L N -0.568 120.504 121.223 -0.251 0.000 1.970 162 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 162 L C 3.136 179.881 176.870 -0.208 0.000 1.071 162 L CA 1.386 55.986 54.840 -0.400 0.000 0.751 162 L CB -0.740 40.947 42.059 -0.619 0.000 0.889 162 L HN 0.427 nan 8.230 nan 0.000 0.432 163 A N -0.208 122.533 122.820 -0.131 0.000 1.892 163 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 163 A C 2.302 179.884 177.584 -0.004 0.000 1.188 163 A CA 2.202 54.233 52.037 -0.010 0.000 0.631 163 A CB -0.636 18.364 19.000 0.000 0.000 0.822 163 A HN 0.403 nan 8.150 nan 0.000 0.447 164 M N -1.191 118.391 119.600 -0.030 0.000 2.279 164 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 164 M C 2.055 178.332 176.300 -0.039 0.000 1.062 164 M CA 1.785 57.073 55.300 -0.020 0.000 1.099 164 M CB -0.218 32.373 32.600 -0.015 0.000 1.394 164 M HN 0.566 nan 8.290 nan 0.000 0.426 165 E N 0.682 120.842 120.200 -0.067 0.000 2.072 165 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 165 E C 1.950 178.476 176.600 -0.123 0.000 0.985 165 E CA 1.464 57.815 56.400 -0.082 0.000 0.801 165 E CB 0.124 29.762 29.700 -0.103 0.000 0.750 165 E HN 0.202 nan 8.360 nan 0.000 0.452 166 R N 0.360 120.748 120.500 -0.187 0.000 2.189 166 R HA 0.130 4.470 4.340 -0.000 0.000 0.203 166 R C -0.037 176.056 176.300 -0.345 0.000 1.012 166 R CA 0.526 56.423 56.100 -0.339 0.000 1.015 166 R CB -0.498 29.452 30.300 -0.583 0.000 0.938 166 R HN 0.171 nan 8.270 nan 0.000 0.472 167 D N -0.325 119.996 120.400 -0.132 0.000 2.274 167 D HA 0.188 4.828 4.640 -0.000 0.000 0.239 167 D C 1.163 177.477 176.300 0.023 0.000 1.104 167 D CA -0.090 53.938 54.000 0.047 0.000 0.840 167 D CB 1.499 42.458 40.800 0.265 0.000 1.100 167 D HN 0.102 nan 8.370 nan 0.000 0.477 168 G N 1.900 110.714 108.800 0.023 0.000 2.432 168 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 168 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 168 G C 1.303 176.216 174.900 0.021 0.000 1.135 168 G CA 0.258 45.365 45.100 0.013 0.000 0.767 168 G HN 0.506 nan 8.290 nan 0.000 0.550 169 S N 0.068 115.793 115.700 0.043 0.000 2.607 169 S HA 0.237 4.707 4.470 -0.000 0.000 0.224 169 S C 0.612 175.226 174.600 0.022 0.000 0.969 169 S CA 0.035 58.254 58.200 0.032 0.000 0.927 169 S CB 0.046 63.271 63.200 0.043 0.000 0.772 169 S HN 0.234 nan 8.310 nan 0.000 0.533 170 S N -0.238 115.477 115.700 0.025 0.000 2.548 170 S HA 0.842 5.312 4.470 -0.000 0.000 0.286 170 S C 0.173 174.773 174.600 0.000 0.000 1.098 170 S CA -0.446 57.762 58.200 0.014 0.000 0.930 170 S CB 2.145 65.362 63.200 0.027 0.000 1.070 170 S HN 0.502 nan 8.310 nan 0.000 0.480 171 G N -0.082 108.715 108.800 -0.006 0.000 2.344 171 G HA2 0.574 4.534 3.960 -0.000 0.000 0.282 171 G HA3 0.574 4.534 3.960 -0.000 0.000 0.282 171 G C -0.014 174.879 174.900 -0.011 0.000 1.281 171 G CA 0.346 45.440 45.100 -0.010 0.000 0.877 171 G HN 1.722 nan 8.290 nan 0.000 0.494 172 G N -1.826 106.967 108.800 -0.012 0.000 2.554 172 G HA2 0.238 4.198 3.960 -0.000 0.000 0.253 172 G HA3 0.238 4.198 3.960 -0.000 0.000 0.253 172 G C 0.080 174.977 174.900 -0.004 0.000 1.172 172 G CA 0.824 45.918 45.100 -0.011 0.000 0.950 172 G HN 2.074 nan 8.290 nan 0.000 0.557 173 V N 1.350 121.263 119.914 -0.001 0.000 2.769 173 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 173 V C 0.334 176.432 176.094 0.007 0.000 1.058 173 V CA -0.914 61.388 62.300 0.004 0.000 0.952 173 V CB 1.541 33.367 31.823 0.005 0.000 1.019 173 V HN 0.689 nan 8.190 nan 0.000 0.445 174 I N 6.214 126.789 120.570 0.008 0.000 2.312 174 I HA 0.450 4.620 4.170 -0.000 0.000 0.291 174 I C 0.305 176.431 176.117 0.015 0.000 1.031 174 I CA -0.278 61.028 61.300 0.010 0.000 1.293 174 I CB 0.782 38.787 38.000 0.009 0.000 1.403 174 I HN 0.493 nan 8.210 nan 0.000 0.484 175 R N 6.773 127.286 120.500 0.021 0.000 2.368 175 R HA 0.759 5.099 4.340 -0.000 0.000 0.302 175 R C -0.852 175.465 176.300 0.028 0.000 1.002 175 R CA -0.669 55.449 56.100 0.030 0.000 0.929 175 R CB 1.714 32.041 30.300 0.046 0.000 1.073 175 R HN 0.524 nan 8.270 nan 0.000 0.464 176 L N 0.783 122.019 121.223 0.021 0.000 2.257 176 L HA 0.899 5.239 4.340 -0.000 0.000 0.257 176 L C -0.757 176.105 176.870 -0.014 0.000 1.033 176 L CA -1.115 53.731 54.840 0.010 0.000 0.835 176 L CB 2.222 44.287 42.059 0.011 0.000 1.398 176 L HN 0.736 nan 8.230 nan 0.000 0.429 177 A N 0.730 123.524 122.820 -0.042 0.000 2.547 177 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 177 A C -1.573 175.959 177.584 -0.087 0.000 1.062 177 A CA -0.179 51.783 52.037 -0.124 0.000 0.748 177 A CB 1.393 20.209 19.000 -0.307 0.000 1.288 177 A HN 0.756 nan 8.150 nan 0.000 0.396 178 A N 2.167 124.955 122.820 -0.054 0.000 2.342 178 A HA 0.860 5.180 4.320 -0.000 0.000 0.323 178 A C -0.715 176.880 177.584 0.018 0.000 1.125 178 A CA -0.402 51.668 52.037 0.056 0.000 0.785 178 A CB 0.586 19.651 19.000 0.108 0.000 1.221 178 A HN 0.886 nan 8.150 nan 0.000 0.463 179 I N 1.482 122.085 120.570 0.055 0.000 2.498 179 I HA 0.704 4.874 4.170 -0.000 0.000 0.290 179 I C 0.216 176.356 176.117 0.039 0.000 1.032 179 I CA -0.327 60.992 61.300 0.031 0.000 1.073 179 I CB 2.095 40.119 38.000 0.040 0.000 1.251 179 I HN 0.821 nan 8.210 nan 0.000 0.426 180 A N 3.979 126.770 122.820 -0.048 0.000 2.602 180 A HA 0.404 4.724 4.320 -0.000 0.000 0.290 180 A C 0.565 177.775 177.584 -0.623 0.000 1.114 180 A CA -0.523 51.343 52.037 -0.286 0.000 0.683 180 A CB 1.409 20.366 19.000 -0.072 0.000 1.281 180 A HN 0.829 nan 8.150 nan 0.000 0.416 181 E N 0.642 120.002 120.200 -1.401 0.000 2.113 181 E HA -0.278 4.072 4.350 -0.000 0.000 0.210 181 E C 1.653 177.888 176.600 -0.608 0.000 1.040 181 E CA 2.803 58.255 56.400 -1.580 0.000 0.847 181 E CB -0.191 28.711 29.700 -1.330 0.000 0.755 181 E HN 0.675 nan 8.360 nan 0.000 0.459 182 S N -0.340 115.135 115.700 -0.374 0.000 2.402 182 S HA -0.003 4.466 4.470 -0.000 0.000 0.233 182 S C 1.012 175.545 174.600 -0.111 0.000 1.030 182 S CA 0.891 58.981 58.200 -0.182 0.000 1.003 182 S CB -0.185 62.941 63.200 -0.122 0.000 0.813 182 S HN 0.715 nan 8.310 nan 0.000 0.477 183 G N -0.518 108.219 108.800 -0.105 0.000 2.332 183 G HA2 0.308 4.268 3.960 -0.000 0.000 0.265 183 G HA3 0.308 4.268 3.960 -0.000 0.000 0.265 183 G C -1.881 173.016 174.900 -0.005 0.000 1.329 183 G CA -0.489 44.598 45.100 -0.022 0.000 0.949 183 G HN 0.340 nan 8.290 nan 0.000 0.476 184 V N 1.466 121.389 119.914 0.016 0.000 2.531 184 V HA 0.610 4.730 4.120 -0.000 0.000 0.301 184 V C -0.561 175.522 176.094 -0.019 0.000 1.034 184 V CA -0.553 61.739 62.300 -0.015 0.000 0.865 184 V CB 1.397 33.213 31.823 -0.013 0.000 0.995 184 V HN 0.896 nan 8.190 nan 0.000 0.424 185 E N 4.841 125.018 120.200 -0.038 0.000 2.155 185 E HA 0.655 5.005 4.350 -0.000 0.000 0.264 185 E C -0.993 175.583 176.600 -0.040 0.000 0.886 185 E CA -0.963 55.422 56.400 -0.024 0.000 0.752 185 E CB 2.004 31.695 29.700 -0.015 0.000 1.133 185 E HN 0.538 nan 8.360 nan 0.000 0.414 186 R N 2.866 123.354 120.500 -0.021 0.000 2.338 186 R HA 0.232 4.572 4.340 -0.000 0.000 0.317 186 R C -0.159 176.145 176.300 0.006 0.000 0.968 186 R CA -0.551 55.540 56.100 -0.014 0.000 0.849 186 R CB 1.720 32.033 30.300 0.022 0.000 1.128 186 R HN 0.709 nan 8.270 nan 0.000 0.448 187 Q N 0.822 120.624 119.800 0.004 0.000 2.552 187 Q HA 0.702 5.042 4.340 -0.000 0.000 0.289 187 Q C -1.270 174.739 176.000 0.014 0.000 1.097 187 Q CA -1.020 54.788 55.803 0.009 0.000 0.812 187 Q CB 2.053 30.793 28.738 0.002 0.000 1.460 187 Q HN 0.286 nan 8.270 nan 0.000 0.452 188 V N 1.058 120.979 119.914 0.013 0.000 2.876 188 V HA 0.446 4.566 4.120 -0.000 0.000 0.312 188 V C -0.820 175.280 176.094 0.009 0.000 1.085 188 V CA -0.877 61.431 62.300 0.014 0.000 0.945 188 V CB 2.054 33.887 31.823 0.016 0.000 1.017 188 V HN 0.693 nan 8.190 nan 0.000 0.428 189 L N 4.862 126.091 121.223 0.009 0.000 2.337 189 L HA 0.519 4.859 4.340 -0.000 0.000 0.269 189 L C -0.408 176.465 176.870 0.004 0.000 1.018 189 L CA -0.194 54.649 54.840 0.005 0.000 0.876 189 L CB 0.871 42.934 42.059 0.006 0.000 1.236 189 L HN 0.401 nan 8.230 nan 0.000 0.436 190 L N 1.018 122.243 121.223 0.003 0.000 2.468 190 L HA 0.483 4.823 4.340 -0.000 0.000 0.254 190 L C 1.791 178.661 176.870 -0.000 0.000 1.171 190 L CA -0.080 54.761 54.840 0.002 0.000 0.809 190 L CB 0.357 42.417 42.059 0.002 0.000 1.155 190 L HN 0.701 nan 8.230 nan 0.000 0.473 191 G N 0.636 109.436 108.800 -0.001 0.000 3.376 191 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.286 191 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.286 191 G C 0.839 175.736 174.900 -0.005 0.000 0.909 191 G CA 1.206 46.305 45.100 -0.002 0.000 0.769 191 G HN 0.875 nan 8.290 nan 0.000 1.194 192 D N 0.523 120.918 120.400 -0.009 0.000 2.182 192 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 192 D C 2.615 178.904 176.300 -0.019 0.000 0.986 192 D CA 1.519 55.510 54.000 -0.015 0.000 0.847 192 D CB -0.314 40.476 40.800 -0.016 0.000 0.942 192 D HN 0.696 nan 8.370 nan 0.000 0.467 193 Q N 0.167 119.959 119.800 -0.013 0.000 2.291 193 Q HA -0.018 4.322 4.340 -0.000 0.000 0.206 193 Q C 0.804 176.797 176.000 -0.012 0.000 0.976 193 Q CA 0.370 56.165 55.803 -0.013 0.000 0.875 193 Q CB 0.126 28.860 28.738 -0.007 0.000 0.927 193 Q HN 0.359 nan 8.270 nan 0.000 0.450 194 I N 2.810 123.376 120.570 -0.006 0.000 2.517 194 I HA 0.058 4.228 4.170 -0.000 0.000 0.285 194 I C -2.031 174.082 176.117 -0.006 0.000 1.106 194 I CA -2.040 59.263 61.300 0.005 0.000 1.402 194 I CB 0.357 38.365 38.000 0.014 0.000 1.399 194 I HN -0.121 nan 8.210 nan 0.000 0.535 195 P HA -0.018 nan 4.420 nan 0.000 0.266 195 P C -0.942 176.301 177.300 -0.095 0.000 1.180 195 P CA 0.392 63.445 63.100 -0.078 0.000 0.765 195 P CB 0.450 32.154 31.700 0.007 0.000 0.806 196 K N 1.558 121.758 120.400 -0.334 0.000 2.385 196 K HA 0.670 4.990 4.320 -0.000 0.000 0.248 196 K C -1.100 175.138 176.600 -0.605 0.000 0.955 196 K CA -0.537 55.615 56.287 -0.226 0.000 0.816 196 K CB 1.619 34.047 32.500 -0.121 0.000 1.250 196 K HN 0.243 nan 8.250 nan 0.000 0.434 197 F N 0.637 120.568 119.950 -0.031 0.000 2.573 197 F HA 0.368 4.895 4.527 -0.000 0.000 0.316 197 F C -0.030 175.756 175.800 -0.023 0.000 1.148 197 F CA -1.069 56.915 58.000 -0.027 0.000 0.940 197 F CB 1.715 40.692 39.000 -0.039 0.000 1.214 197 F HN 0.526 nan 8.300 nan 0.000 0.448 198 A N 2.455 125.338 122.820 0.105 0.000 2.524 198 A HA 0.432 4.752 4.320 -0.000 0.000 0.250 198 A C -0.118 177.507 177.584 0.069 0.000 1.078 198 A CA -0.312 51.762 52.037 0.062 0.000 0.761 198 A CB -0.050 18.970 19.000 0.034 0.000 1.012 198 A HN 0.599 nan 8.150 nan 0.000 0.500 199 V N 3.462 123.403 119.914 0.045 0.000 2.446 199 V HA 0.272 4.392 4.120 -0.000 0.000 0.276 199 V C 1.248 177.355 176.094 0.023 0.000 1.030 199 V CA 0.203 62.521 62.300 0.029 0.000 1.033 199 V CB -0.051 31.782 31.823 0.015 0.000 0.993 199 V HN 1.144 nan 8.190 nan 0.000 0.477 200 A N 4.889 127.722 122.820 0.022 0.000 2.598 200 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 200 A C 0.758 178.350 177.584 0.012 0.000 1.032 200 A CA 1.195 53.243 52.037 0.018 0.000 0.760 200 A CB -0.391 18.618 19.000 0.015 0.000 0.946 200 A HN 1.197 nan 8.150 nan 0.000 0.512 201 T N 0.304 114.865 114.554 0.012 0.000 2.619 201 T HA 0.847 5.197 4.350 -0.000 0.000 0.244 201 T C 0.684 175.389 174.700 0.008 0.000 0.893 201 T CA 0.062 62.167 62.100 0.009 0.000 1.093 201 T CB -0.486 68.386 68.868 0.008 0.000 1.567 201 T HN 2.086 nan 8.240 nan 0.000 0.549 202 L N 0.000 121.227 121.223 0.007 0.000 2.949 202 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 202 L CA 0.000 54.844 54.840 0.006 0.000 0.813 202 L CB 0.000 42.062 42.059 0.005 0.000 0.961 202 L HN 0.000 nan 8.230 nan 0.000 0.502