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 2c9j_1_B DATA FIRST_RESID 4 DATA SEQUENCE LDNNLSVSVY MKGNVNNHEF EYDGIGGGDP NSGQFSLKTK LRGGKPLPFS DATA SEQUENCE YDIITMGFXX XFRAFTKYPE GIADYFKGSF PEAFQWNRRI EFEDGGVINM DATA SEQUENCE SSDITYKDKV LHGDVWALGV NFPPNGPVMK NEIVMEEPAE ETLTAKNGVL DATA SEQUENCE VGFCPKAYLL KDGSYYYGHM TTFYRSKKSG QPLPGFHFIK HRLVKTKVEP DATA SEQUENCE GFKMVEQAEY ATAHVCDLPK 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.746 176.870 -0.207 0.000 1.165 4 L CA 0.000 54.633 54.840 -0.344 0.000 0.813 4 L CB 0.000 41.720 42.059 -0.566 0.000 0.961 5 D N 0.110 120.413 120.400 -0.162 0.000 2.363 5 D HA 0.119 4.714 4.640 -0.074 0.000 0.240 5 D C 0.423 176.672 176.300 -0.085 0.000 1.236 5 D CA 0.024 53.972 54.000 -0.086 0.000 0.927 5 D CB 0.532 41.311 40.800 -0.036 0.000 1.150 5 D HN 0.413 nan 8.370 nan 0.000 0.458 6 N N 0.131 118.809 118.700 -0.035 0.000 2.383 6 N HA 0.020 4.716 4.740 -0.074 0.000 0.192 6 N C -0.652 174.875 175.510 0.028 0.000 1.141 6 N CA 0.091 53.135 53.050 -0.010 0.000 0.851 6 N CB 0.043 38.534 38.487 0.006 0.000 0.976 6 N HN 0.190 nan 8.380 nan 0.000 0.465 7 N N 0.691 119.408 118.700 0.029 0.000 2.519 7 N HA 0.245 4.941 4.740 -0.074 0.000 0.286 7 N C -1.865 173.695 175.510 0.083 0.000 1.079 7 N CA -0.247 52.847 53.050 0.073 0.000 0.878 7 N CB 1.005 39.532 38.487 0.067 0.000 1.375 7 N HN -0.013 nan 8.380 nan 0.000 0.514 8 L N 2.165 123.476 121.223 0.147 0.000 2.376 8 L HA 0.432 4.727 4.340 -0.074 0.000 0.275 8 L C -0.206 176.829 176.870 0.276 0.000 0.987 8 L CA -0.431 54.511 54.840 0.170 0.000 0.828 8 L CB 1.770 43.838 42.059 0.016 0.000 1.249 8 L HN 0.400 nan 8.230 nan 0.000 0.409 9 S N 2.362 118.189 115.700 0.211 0.000 2.601 9 S HA 0.597 5.022 4.470 -0.074 0.000 0.271 9 S C -0.376 174.326 174.600 0.170 0.000 1.305 9 S CA -0.438 57.864 58.200 0.171 0.000 1.022 9 S CB 1.787 65.065 63.200 0.130 0.000 0.940 9 S HN 0.378 nan 8.310 nan 0.000 0.525 10 V N 2.349 122.317 119.914 0.090 0.000 2.789 10 V HA 0.714 4.790 4.120 -0.074 0.000 0.311 10 V C -0.387 175.746 176.094 0.064 0.000 1.073 10 V CA -0.708 61.579 62.300 -0.022 0.000 0.921 10 V CB 2.193 33.856 31.823 -0.267 0.000 1.009 10 V HN 0.981 nan 8.190 nan 0.000 0.426 11 S N 2.817 118.610 115.700 0.155 0.000 2.570 11 S HA 0.908 5.333 4.470 -0.074 0.000 0.286 11 S C -1.157 173.658 174.600 0.359 0.000 1.099 11 S CA -0.800 57.578 58.200 0.297 0.000 0.913 11 S CB 2.094 65.521 63.200 0.379 0.000 1.085 11 S HN 1.006 nan 8.310 nan 0.000 0.480 12 V N 2.320 122.457 119.914 0.372 0.000 2.932 12 V HA 0.747 4.823 4.120 -0.074 0.000 0.307 12 V C -2.322 174.032 176.094 0.433 0.000 1.147 12 V CA -0.670 61.831 62.300 0.335 0.000 0.951 12 V CB 2.169 34.335 31.823 0.571 0.000 1.031 12 V HN 1.078 nan 8.190 nan 0.000 0.426 13 Y N 6.566 126.993 120.300 0.211 0.000 2.391 13 Y HA 0.782 5.288 4.550 -0.073 0.000 0.341 13 Y C -0.679 175.323 175.900 0.169 0.000 0.965 13 Y CA -0.864 57.386 58.100 0.251 0.000 1.067 13 Y CB 2.073 40.679 38.460 0.244 0.000 1.199 13 Y HN 0.794 nan 8.280 nan 0.000 0.450 14 M N 7.990 127.272 119.600 -0.530 0.000 2.259 14 M HA 0.441 4.876 4.480 -0.074 0.000 0.304 14 M C -1.866 173.932 176.300 -0.837 0.000 1.019 14 M CA -0.708 54.292 55.300 -0.499 0.000 0.922 14 M CB 1.355 33.864 32.600 -0.150 0.000 1.600 14 M HN 0.779 nan 8.290 nan 0.000 0.433 15 K N 3.345 123.281 120.400 -0.774 0.000 2.182 15 K HA 0.895 5.171 4.320 -0.074 0.000 0.262 15 K C -0.604 175.612 176.600 -0.640 0.000 0.957 15 K CA -0.820 55.075 56.287 -0.653 0.000 0.842 15 K CB 2.008 34.212 32.500 -0.495 0.000 1.099 15 K HN 0.712 nan 8.250 nan 0.000 0.438 16 G N 1.105 109.322 108.800 -0.971 0.000 2.660 16 G HA2 0.363 4.279 3.960 -0.074 0.000 0.294 16 G HA3 0.363 4.279 3.960 -0.074 0.000 0.294 16 G C -1.701 172.753 174.900 -0.742 0.000 1.369 16 G CA -0.723 43.739 45.100 -1.064 0.000 0.912 16 G HN 0.601 nan 8.290 nan 0.000 0.479 17 N N 0.253 118.841 118.700 -0.187 0.000 2.599 17 N HA 0.371 5.067 4.740 -0.074 0.000 0.283 17 N C -1.728 173.852 175.510 0.117 0.000 1.160 17 N CA -0.233 52.839 53.050 0.037 0.000 0.869 17 N CB 2.080 40.565 38.487 -0.004 0.000 1.448 17 N HN 0.268 nan 8.380 nan 0.000 0.535 18 V N 3.698 123.697 119.914 0.141 0.000 2.444 18 V HA 0.373 4.448 4.120 -0.074 0.000 0.294 18 V C 0.121 176.217 176.094 0.004 0.000 1.022 18 V CA -0.738 61.493 62.300 -0.116 0.000 0.850 18 V CB 1.204 32.488 31.823 -0.900 0.000 0.992 18 V HN 0.751 nan 8.190 nan 0.000 0.426 19 N N 4.995 123.745 118.700 0.082 0.000 2.714 19 N HA -0.217 4.478 4.740 -0.074 0.000 0.252 19 N C 0.661 176.186 175.510 0.026 0.000 1.014 19 N CA 1.124 54.242 53.050 0.113 0.000 0.735 19 N CB -0.961 37.632 38.487 0.176 0.000 0.924 19 N HN 0.881 nan 8.380 nan 0.000 0.540 20 N N -2.344 116.356 118.700 0.000 0.000 2.863 20 N HA -0.237 4.459 4.740 -0.074 0.000 0.245 20 N C -1.107 174.320 175.510 -0.140 0.000 1.001 20 N CA 0.977 53.982 53.050 -0.076 0.000 0.901 20 N CB -1.118 37.300 38.487 -0.116 0.000 1.124 20 N HN 0.611 nan 8.380 nan 0.000 0.582 21 H N 1.519 120.656 119.070 0.112 0.000 2.705 21 H HA 0.264 4.775 4.556 -0.076 0.000 0.291 21 H C 0.370 175.871 175.328 0.288 0.000 1.085 21 H CA 0.067 56.231 56.048 0.194 0.000 1.357 21 H CB 0.768 30.682 29.762 0.253 0.000 1.419 21 H HN 0.175 nan 8.280 nan 0.000 0.462 22 E N 3.436 123.814 120.200 0.296 0.000 2.266 22 E HA 0.372 4.677 4.350 -0.074 0.000 0.277 22 E C -0.535 176.256 176.600 0.317 0.000 1.018 22 E CA -0.502 56.010 56.400 0.188 0.000 0.840 22 E CB 1.385 31.115 29.700 0.049 0.000 1.082 22 E HN 0.435 nan 8.360 nan 0.000 0.395 23 F N -1.076 118.932 119.950 0.097 0.000 2.713 23 F HA 0.581 5.062 4.527 -0.077 0.000 0.311 23 F C -1.130 174.671 175.800 0.001 0.000 1.141 23 F CA -1.075 56.956 58.000 0.052 0.000 0.939 23 F CB 1.438 40.504 39.000 0.109 0.000 1.325 23 F HN 0.216 nan 8.300 nan 0.000 0.453 24 E N 0.595 120.825 120.200 0.050 0.000 2.292 24 E HA 0.440 4.746 4.350 -0.074 0.000 0.272 24 E C -2.140 174.467 176.600 0.012 0.000 0.881 24 E CA -0.844 55.529 56.400 -0.046 0.000 0.754 24 E CB 3.002 32.714 29.700 0.021 0.000 1.201 24 E HN 0.635 nan 8.360 nan 0.000 0.425 25 Y N 0.829 121.228 120.300 0.166 0.000 2.446 25 Y HA 0.311 4.817 4.550 -0.074 0.000 0.345 25 Y C -0.284 175.755 175.900 0.230 0.000 0.984 25 Y CA -0.693 57.569 58.100 0.269 0.000 1.058 25 Y CB 1.792 40.556 38.460 0.508 0.000 1.220 25 Y HN 0.377 nan 8.280 nan 0.000 0.455 26 D N 1.533 122.171 120.400 0.398 0.000 2.362 26 D HA 0.530 5.125 4.640 -0.074 0.000 0.247 26 D C -0.518 175.941 176.300 0.265 0.000 1.050 26 D CA -0.349 53.869 54.000 0.363 0.000 0.839 26 D CB 2.383 43.362 40.800 0.297 0.000 1.283 26 D HN 0.771 nan 8.370 nan 0.000 0.477 27 G N 0.678 109.630 108.800 0.255 0.000 2.620 27 G HA2 0.696 4.611 3.960 -0.074 0.000 0.301 27 G HA3 0.696 4.611 3.960 -0.074 0.000 0.301 27 G C -0.710 174.284 174.900 0.157 0.000 1.347 27 G CA -0.716 44.465 45.100 0.135 0.000 0.971 27 G HN 0.505 nan 8.290 nan 0.000 0.488 28 I N -0.717 119.906 120.570 0.089 0.000 2.769 28 I HA 1.003 5.129 4.170 -0.074 0.000 0.298 28 I C 0.278 176.416 176.117 0.034 0.000 1.128 28 I CA -1.009 60.341 61.300 0.083 0.000 1.031 28 I CB 2.287 40.336 38.000 0.082 0.000 1.235 28 I HN 1.006 nan 8.210 nan 0.000 0.423 29 G N 2.048 110.868 108.800 0.033 0.000 2.485 29 G HA2 0.738 4.654 3.960 -0.074 0.000 0.182 29 G HA3 0.738 4.654 3.960 -0.074 0.000 0.182 29 G C -0.618 174.301 174.900 0.032 0.000 1.172 29 G CA -0.036 45.067 45.100 0.005 0.000 0.996 29 G HN 1.578 nan 8.290 nan 0.000 0.496 30 G N -2.571 106.244 108.800 0.025 0.000 2.356 30 G HA2 0.738 4.653 3.960 -0.074 0.000 0.288 30 G HA3 0.738 4.653 3.960 -0.074 0.000 0.288 30 G C -0.033 174.908 174.900 0.068 0.000 1.302 30 G CA 1.163 46.301 45.100 0.064 0.000 0.887 30 G HN 2.562 nan 8.290 nan 0.000 0.521 31 G N -1.146 107.775 108.800 0.202 0.000 2.404 31 G HA2 0.491 4.406 3.960 -0.074 0.000 0.253 31 G HA3 0.491 4.406 3.960 -0.074 0.000 0.253 31 G C -2.079 173.042 174.900 0.368 0.000 1.253 31 G CA 0.485 45.722 45.100 0.229 0.000 0.917 31 G HN 1.083 nan 8.290 nan 0.000 0.480 32 D N 1.188 121.775 120.400 0.312 0.000 2.412 32 D HA 0.498 5.094 4.640 -0.074 0.000 0.224 32 D C -1.116 175.313 176.300 0.215 0.000 1.093 32 D CA -2.161 51.963 54.000 0.206 0.000 0.850 32 D CB 2.140 43.015 40.800 0.125 0.000 1.046 32 D HN 0.005 nan 8.370 nan 0.000 0.507 33 P HA -0.073 nan 4.420 nan 0.000 0.221 33 P C 0.771 177.989 177.300 -0.136 0.000 1.150 33 P CA 0.600 63.459 63.100 -0.403 0.000 0.800 33 P CB 0.568 31.732 31.700 -0.893 0.000 0.787 34 N N 0.097 118.749 118.700 -0.079 0.000 2.331 34 N HA -0.069 4.627 4.740 -0.074 0.000 0.180 34 N C 1.791 177.326 175.510 0.041 0.000 1.019 34 N CA 1.474 54.510 53.050 -0.022 0.000 0.881 34 N CB -0.428 38.038 38.487 -0.035 0.000 0.972 34 N HN 0.285 nan 8.380 nan 0.000 0.435 35 S N -0.434 115.308 115.700 0.071 0.000 2.528 35 S HA 0.157 4.582 4.470 -0.074 0.000 0.219 35 S C 1.391 176.072 174.600 0.136 0.000 0.985 35 S CA 0.562 58.822 58.200 0.100 0.000 0.914 35 S CB -0.024 63.243 63.200 0.111 0.000 0.776 35 S HN 0.350 nan 8.310 nan 0.000 0.526 36 G N 1.011 109.908 108.800 0.162 0.000 2.246 36 G HA2 -0.216 3.699 3.960 -0.074 0.000 0.273 36 G HA3 -0.216 3.699 3.960 -0.074 0.000 0.273 36 G C -0.366 174.681 174.900 0.244 0.000 1.055 36 G CA 0.208 45.433 45.100 0.209 0.000 0.851 36 G HN 0.646 nan 8.290 nan 0.000 0.500 37 Q N -0.938 119.007 119.800 0.242 0.000 2.304 37 Q HA 0.709 5.004 4.340 -0.074 0.000 0.270 37 Q C -0.283 175.829 176.000 0.186 0.000 1.035 37 Q CA -0.829 55.018 55.803 0.073 0.000 0.781 37 Q CB 2.096 30.828 28.738 -0.009 0.000 1.261 37 Q HN 0.781 nan 8.270 nan 0.000 0.444 38 F N -0.998 118.775 119.950 -0.295 0.000 2.713 38 F HA 0.796 5.278 4.527 -0.076 0.000 0.311 38 F C -1.157 174.445 175.800 -0.331 0.000 1.141 38 F CA -0.983 56.786 58.000 -0.385 0.000 0.939 38 F CB 1.462 39.919 39.000 -0.905 0.000 1.325 38 F HN 0.441 nan 8.300 nan 0.000 0.453 39 S N 1.748 117.201 115.700 -0.412 0.000 2.569 39 S HA 0.915 5.340 4.470 -0.074 0.000 0.280 39 S C -1.356 173.044 174.600 -0.334 0.000 1.111 39 S CA -0.752 57.196 58.200 -0.421 0.000 0.887 39 S CB 2.182 65.250 63.200 -0.221 0.000 1.095 39 S HN 1.292 nan 8.310 nan 0.000 0.476 40 L N -1.397 119.654 121.223 -0.287 0.000 2.479 40 L HA 0.794 5.090 4.340 -0.074 0.000 0.255 40 L C -0.937 175.852 176.870 -0.136 0.000 1.026 40 L CA -1.006 53.737 54.840 -0.161 0.000 0.842 40 L CB 1.508 43.500 42.059 -0.111 0.000 1.444 40 L HN 0.842 nan 8.230 nan 0.000 0.409 41 K N 0.248 120.592 120.400 -0.094 0.000 2.323 41 K HA 0.754 5.030 4.320 -0.074 0.000 0.259 41 K C -0.953 175.587 176.600 -0.099 0.000 0.947 41 K CA -0.240 55.992 56.287 -0.093 0.000 0.819 41 K CB 1.554 34.024 32.500 -0.050 0.000 1.109 41 K HN 0.985 nan 8.250 nan 0.000 0.429 42 T N 0.567 115.025 114.554 -0.161 0.000 2.888 42 T HA 0.464 4.770 4.350 -0.074 0.000 0.284 42 T C -0.742 174.001 174.700 0.071 0.000 1.017 42 T CA -0.906 61.112 62.100 -0.136 0.000 1.022 42 T CB 1.581 70.113 68.868 -0.561 0.000 1.013 42 T HN 0.547 nan 8.240 nan 0.000 0.465 43 K N 2.061 122.597 120.400 0.227 0.000 2.471 43 K HA 0.539 4.815 4.320 -0.074 0.000 0.252 43 K C -1.312 175.381 176.600 0.155 0.000 0.938 43 K CA -1.073 55.327 56.287 0.188 0.000 0.796 43 K CB 1.761 34.315 32.500 0.091 0.000 1.161 43 K HN 0.566 nan 8.250 nan 0.000 0.425 44 L N 4.723 125.908 121.223 -0.062 0.000 2.367 44 L HA 0.281 4.576 4.340 -0.074 0.000 0.275 44 L C -0.190 176.577 176.870 -0.172 0.000 1.129 44 L CA 0.273 54.827 54.840 -0.478 0.000 0.839 44 L CB 0.452 42.236 42.059 -0.458 0.000 1.133 44 L HN 0.592 nan 8.230 nan 0.000 0.453 45 R N 4.361 124.782 120.500 -0.130 0.000 2.594 45 R HA 0.578 4.873 4.340 -0.074 0.000 0.272 45 R C 0.444 176.728 176.300 -0.026 0.000 1.074 45 R CA 0.171 56.257 56.100 -0.025 0.000 1.105 45 R CB 0.099 30.420 30.300 0.035 0.000 1.008 45 R HN 0.998 nan 8.270 nan 0.000 0.472 46 G N 0.411 109.208 108.800 -0.005 0.000 2.760 46 G HA2 -0.206 3.710 3.960 -0.074 0.000 0.246 46 G HA3 -0.206 3.710 3.960 -0.074 0.000 0.246 46 G C 0.366 175.260 174.900 -0.010 0.000 1.359 46 G CA -0.334 44.766 45.100 -0.001 0.000 0.861 46 G HN 0.723 nan 8.290 nan 0.000 0.541 47 G N -0.716 108.081 108.800 -0.005 0.000 3.192 47 G HA2 0.499 4.414 3.960 -0.074 0.000 0.239 47 G HA3 0.499 4.414 3.960 -0.074 0.000 0.239 47 G C 0.608 175.500 174.900 -0.012 0.000 1.084 47 G CA 0.961 46.055 45.100 -0.010 0.000 0.784 47 G HN 1.161 nan 8.290 nan 0.000 0.540 48 K N 1.812 122.210 120.400 -0.004 0.000 2.218 48 K HA 0.507 4.782 4.320 -0.074 0.000 0.276 48 K C -2.567 174.022 176.600 -0.020 0.000 1.022 48 K CA -1.864 54.423 56.287 -0.001 0.000 0.946 48 K CB 0.751 33.268 32.500 0.027 0.000 1.000 48 K HN -0.108 nan 8.250 nan 0.000 0.468 49 P HA -0.007 nan 4.420 nan 0.000 0.272 49 P C -0.680 176.588 177.300 -0.054 0.000 1.230 49 P CA -0.632 62.438 63.100 -0.051 0.000 0.788 49 P CB 0.504 32.162 31.700 -0.070 0.000 0.949 50 L N 4.550 125.737 121.223 -0.060 0.000 2.477 50 L HA 0.144 4.439 4.340 -0.074 0.000 0.272 50 L C -1.526 175.217 176.870 -0.211 0.000 1.157 50 L CA -1.191 53.539 54.840 -0.183 0.000 0.889 50 L CB -0.097 41.821 42.059 -0.235 0.000 1.158 50 L HN 0.299 nan 8.230 nan 0.000 0.473 51 P HA 0.101 nan 4.420 nan 0.000 0.256 51 P C -0.935 176.311 177.300 -0.090 0.000 1.384 51 P CA 0.240 63.219 63.100 -0.200 0.000 0.879 51 P CB -0.449 30.980 31.700 -0.452 0.000 1.403 52 F N -3.996 115.839 119.950 -0.192 0.000 2.831 52 F HA 0.567 5.052 4.527 -0.071 0.000 0.318 52 F C -0.521 175.169 175.800 -0.184 0.000 1.174 52 F CA -1.731 56.136 58.000 -0.221 0.000 0.918 52 F CB 0.398 39.203 39.000 -0.325 0.000 1.364 52 F HN -0.399 nan 8.300 nan 0.000 0.475 53 S N 0.834 116.474 115.700 -0.100 0.000 2.481 53 S HA 0.052 4.478 4.470 -0.074 0.000 0.282 53 S C 0.597 174.895 174.600 -0.504 0.000 1.243 53 S CA -0.276 57.767 58.200 -0.262 0.000 1.078 53 S CB -0.399 62.692 63.200 -0.182 0.000 0.916 53 S HN 0.750 nan 8.310 nan 0.000 0.495 54 Y N 4.453 123.977 120.300 -1.293 0.000 2.403 54 Y HA -0.154 4.353 4.550 -0.072 0.000 0.291 54 Y C 1.332 176.940 175.900 -0.485 0.000 1.143 54 Y CA 2.100 59.552 58.100 -1.079 0.000 1.257 54 Y CB -0.151 37.273 38.460 -1.727 0.000 0.984 54 Y HN 0.758 nan 8.280 nan 0.000 0.550 55 D N 0.558 120.826 120.400 -0.221 0.000 2.265 55 D HA -0.201 4.395 4.640 -0.074 0.000 0.208 55 D C 1.980 178.311 176.300 0.052 0.000 0.977 55 D CA 1.730 55.747 54.000 0.029 0.000 0.871 55 D CB -0.347 40.556 40.800 0.173 0.000 0.925 55 D HN 0.714 nan 8.370 nan 0.000 0.485 56 I N -1.378 119.141 120.570 -0.085 0.000 3.428 56 I HA 0.046 4.171 4.170 -0.074 0.000 0.286 56 I C 1.476 177.626 176.117 0.055 0.000 1.287 56 I CA 0.579 61.895 61.300 0.027 0.000 1.396 56 I CB -0.255 37.672 38.000 -0.122 0.000 1.062 56 I HN 0.022 nan 8.210 nan 0.000 0.471 57 I N -1.353 119.143 120.570 -0.124 0.000 4.082 57 I HA 0.194 4.320 4.170 -0.074 0.000 0.337 57 I C 1.990 177.935 176.117 -0.287 0.000 1.352 57 I CA 0.420 61.600 61.300 -0.201 0.000 1.097 57 I CB -0.372 37.495 38.000 -0.222 0.000 1.048 57 I HN 0.092 nan 8.210 nan 0.000 0.393 58 T N -0.344 114.100 114.554 -0.183 0.000 2.759 58 T HA -0.134 4.172 4.350 -0.074 0.000 0.269 58 T C 1.682 176.428 174.700 0.076 0.000 1.042 58 T CA 1.678 63.788 62.100 0.018 0.000 1.140 58 T CB -0.500 68.431 68.868 0.104 0.000 0.864 58 T HN 0.421 nan 8.240 nan 0.000 0.455 59 M N 0.949 120.553 119.600 0.007 0.000 2.562 59 M HA 0.212 4.647 4.480 -0.074 0.000 0.257 59 M C 2.664 178.931 176.300 -0.054 0.000 1.099 59 M CA 0.854 56.133 55.300 -0.036 0.000 1.099 59 M CB -0.373 32.163 32.600 -0.106 0.000 1.427 59 M HN 0.499 nan 8.290 nan 0.000 0.489 60 G N 0.791 109.548 108.800 -0.072 0.000 2.408 60 G HA2 -0.079 3.837 3.960 -0.074 0.000 0.217 60 G HA3 -0.079 3.837 3.960 -0.074 0.000 0.217 60 G C 0.560 175.417 174.900 -0.071 0.000 1.150 60 G CA 0.247 45.335 45.100 -0.020 0.000 0.776 60 G HN 0.268 nan 8.290 nan 0.000 0.542 66 R N 0.937 121.646 120.500 0.349 0.000 2.341 66 R HA 0.023 4.319 4.340 -0.074 0.000 0.213 66 R C 1.873 178.055 176.300 -0.197 0.000 1.082 66 R CA 0.858 56.763 56.100 -0.324 0.000 1.017 66 R CB -0.160 29.116 30.300 -1.707 0.000 0.860 66 R HN 0.667 nan 8.270 nan 0.000 0.473 67 A N 0.328 123.309 122.820 0.268 0.000 2.024 67 A HA -0.116 4.160 4.320 -0.074 0.000 0.220 67 A C 0.743 178.207 177.584 -0.199 0.000 1.164 67 A CA 0.843 52.967 52.037 0.145 0.000 0.643 67 A CB -0.345 18.810 19.000 0.259 0.000 0.806 67 A HN 0.163 nan 8.150 nan 0.000 0.451 68 F N 1.414 121.312 119.950 -0.086 0.000 2.573 68 F HA 0.332 4.814 4.527 -0.075 0.000 0.349 68 F C 0.096 175.900 175.800 0.007 0.000 1.213 68 F CA 0.300 58.205 58.000 -0.159 0.000 1.300 68 F CB 0.174 38.817 39.000 -0.596 0.000 1.661 68 F HN -0.147 nan 8.300 nan 0.000 0.616 69 T N 0.583 115.232 114.554 0.158 0.000 2.971 69 T HA 0.196 4.502 4.350 -0.074 0.000 0.304 69 T C -0.591 174.206 174.700 0.161 0.000 1.038 69 T CA -1.103 61.090 62.100 0.156 0.000 1.007 69 T CB 1.819 70.805 68.868 0.197 0.000 1.055 69 T HN 0.243 nan 8.240 nan 0.000 0.451 70 K N 2.831 123.274 120.400 0.071 0.000 2.363 70 K HA 0.227 4.502 4.320 -0.074 0.000 0.289 70 K C -1.333 175.251 176.600 -0.025 0.000 1.063 70 K CA -0.143 56.179 56.287 0.058 0.000 0.967 70 K CB 0.137 32.664 32.500 0.045 0.000 0.987 70 K HN 0.550 nan 8.250 nan 0.000 0.473 71 Y N 6.072 126.378 120.300 0.010 0.000 2.342 71 Y HA 0.274 4.778 4.550 -0.075 0.000 0.338 71 Y C -1.741 174.150 175.900 -0.016 0.000 0.965 71 Y CA -2.145 55.949 58.100 -0.010 0.000 1.159 71 Y CB 1.139 39.577 38.460 -0.037 0.000 1.157 71 Y HN 0.649 nan 8.280 nan 0.000 0.486 72 P HA 0.088 nan 4.420 nan 0.000 0.274 72 P C 0.160 177.502 177.300 0.071 0.000 1.237 72 P CA -0.143 62.993 63.100 0.061 0.000 0.793 72 P CB 1.347 33.069 31.700 0.038 0.000 0.977 73 E N 1.495 121.720 120.200 0.043 0.000 2.171 73 E HA -0.129 4.177 4.350 -0.074 0.000 0.197 73 E C 2.089 178.701 176.600 0.021 0.000 0.997 73 E CA 1.974 58.390 56.400 0.026 0.000 0.810 73 E CB -1.055 28.654 29.700 0.015 0.000 0.738 73 E HN 0.750 nan 8.360 nan 0.000 0.467 74 G N -0.505 108.311 108.800 0.026 0.000 2.679 74 G HA2 0.032 3.947 3.960 -0.074 0.000 0.212 74 G HA3 0.032 3.947 3.960 -0.074 0.000 0.212 74 G C 0.415 175.323 174.900 0.014 0.000 1.137 74 G CA -0.008 45.104 45.100 0.021 0.000 0.787 74 G HN 0.138 nan 8.290 nan 0.000 0.534 75 I N 0.942 121.525 120.570 0.022 0.000 2.406 75 I HA 0.467 4.592 4.170 -0.074 0.000 0.290 75 I C 0.358 176.454 176.117 -0.036 0.000 0.999 75 I CA -1.154 60.139 61.300 -0.012 0.000 1.124 75 I CB 2.089 40.075 38.000 -0.024 0.000 1.289 75 I HN -0.032 nan 8.210 nan 0.000 0.441 76 A N 4.141 126.881 122.820 -0.135 0.000 2.524 76 A HA 0.060 4.335 4.320 -0.074 0.000 0.250 76 A C -0.053 177.261 177.584 -0.450 0.000 1.078 76 A CA 0.080 51.992 52.037 -0.209 0.000 0.761 76 A CB -0.030 18.876 19.000 -0.156 0.000 1.012 76 A HN 0.717 nan 8.150 nan 0.000 0.500 77 D N 2.398 122.453 120.400 -0.577 0.000 2.479 77 D HA 0.124 4.719 4.640 -0.074 0.000 0.218 77 D C 0.587 176.531 176.300 -0.593 0.000 1.131 77 D CA -0.276 53.110 54.000 -1.023 0.000 0.916 77 D CB -0.009 40.314 40.800 -0.795 0.000 1.022 77 D HN 0.555 nan 8.370 nan 0.000 0.515 78 Y N 3.715 123.523 120.300 -0.820 0.000 2.224 78 Y HA -0.184 4.322 4.550 -0.074 0.000 0.289 78 Y C 1.129 176.601 175.900 -0.713 0.000 1.146 78 Y CA 1.586 59.231 58.100 -0.758 0.000 1.182 78 Y CB -0.212 37.661 38.460 -0.977 0.000 0.983 78 Y HN 0.355 nan 8.280 nan 0.000 0.524 79 F N -0.116 119.586 119.950 -0.412 0.000 2.118 79 F HA -0.080 4.401 4.527 -0.076 0.000 0.293 79 F C 2.307 178.060 175.800 -0.078 0.000 1.102 79 F CA 1.378 59.078 58.000 -0.500 0.000 1.247 79 F CB -0.465 38.231 39.000 -0.506 0.000 1.017 79 F HN -0.232 nan 8.300 nan 0.000 0.475 80 K N 0.279 120.715 120.400 0.060 0.000 2.148 80 K HA -0.033 4.243 4.320 -0.074 0.000 0.204 80 K C 2.318 178.954 176.600 0.059 0.000 1.050 80 K CA 0.995 57.301 56.287 0.032 0.000 0.942 80 K CB -0.709 31.681 32.500 -0.184 0.000 0.724 80 K HN 0.349 nan 8.250 nan 0.000 0.446 81 G N 1.278 110.026 108.800 -0.086 0.000 2.498 81 G HA2 -0.229 3.686 3.960 -0.074 0.000 0.219 81 G HA3 -0.229 3.686 3.960 -0.074 0.000 0.219 81 G C 1.456 176.315 174.900 -0.068 0.000 1.119 81 G CA 1.007 46.050 45.100 -0.095 0.000 0.766 81 G HN 0.392 nan 8.290 nan 0.000 0.552 82 S N -0.476 115.182 115.700 -0.069 0.000 2.527 82 S HA 0.250 4.675 4.470 -0.074 0.000 0.222 82 S C 0.500 175.093 174.600 -0.011 0.000 0.985 82 S CA -0.524 57.610 58.200 -0.110 0.000 0.921 82 S CB -0.234 62.860 63.200 -0.176 0.000 0.772 82 S HN 0.036 nan 8.310 nan 0.000 0.529 83 F N 3.452 123.374 119.950 -0.047 0.000 2.471 83 F HA 0.390 4.872 4.527 -0.074 0.000 0.365 83 F C -1.434 174.366 175.800 0.000 0.000 1.095 83 F CA -1.702 56.283 58.000 -0.025 0.000 1.174 83 F CB 1.396 40.324 39.000 -0.119 0.000 1.105 83 F HN 0.125 nan 8.300 nan 0.000 0.535 84 P HA 0.131 nan 4.420 nan 0.000 0.295 84 P C 0.672 178.005 177.300 0.055 0.000 1.274 84 P CA 0.266 63.505 63.100 0.231 0.000 0.943 84 P CB 0.570 32.413 31.700 0.237 0.000 1.462 85 E N 0.789 120.984 120.200 -0.008 0.000 2.204 85 E HA 0.144 4.449 4.350 -0.074 0.000 0.194 85 E C 1.178 177.707 176.600 -0.118 0.000 0.989 85 E CA 1.097 57.474 56.400 -0.038 0.000 0.824 85 E CB -0.594 29.095 29.700 -0.019 0.000 0.756 85 E HN 0.271 nan 8.360 nan 0.000 0.477 86 A N -0.674 121.987 122.820 -0.265 0.000 6.086 86 A HA -0.117 4.158 4.320 -0.074 0.000 0.252 86 A C -0.072 177.523 177.584 0.019 0.000 2.197 86 A CA 1.042 52.877 52.037 -0.336 0.000 0.706 86 A CB -1.526 17.196 19.000 -0.463 0.000 1.023 86 A HN 0.481 nan 8.150 nan 0.000 0.358 87 F N -2.450 117.443 119.950 -0.096 0.000 2.650 87 F HA 0.813 5.295 4.527 -0.076 0.000 0.320 87 F C -0.256 175.583 175.800 0.066 0.000 1.091 87 F CA -0.687 57.330 58.000 0.028 0.000 0.962 87 F CB 0.987 40.068 39.000 0.135 0.000 1.363 87 F HN 0.845 nan 8.300 nan 0.000 0.482 88 Q N 1.210 121.122 119.800 0.187 0.000 2.333 88 Q HA 0.581 4.876 4.340 -0.074 0.000 0.266 88 Q C -1.410 174.830 176.000 0.400 0.000 1.053 88 Q CA -0.898 54.957 55.803 0.088 0.000 0.890 88 Q CB 2.741 31.475 28.738 -0.007 0.000 1.337 88 Q HN 0.820 nan 8.270 nan 0.000 0.474 89 W N 0.289 121.671 121.300 0.136 0.000 3.107 89 W HA 0.569 5.183 4.660 -0.077 0.000 0.331 89 W C -1.605 174.888 176.519 -0.042 0.000 1.204 89 W CA -0.774 56.618 57.345 0.079 0.000 1.184 89 W CB 1.000 30.502 29.460 0.070 0.000 1.421 89 W HN 0.799 nan 8.180 nan 0.000 0.544 90 N N 1.951 120.838 118.700 0.311 0.000 2.235 90 N HA 0.676 5.372 4.740 -0.074 0.000 0.293 90 N C -1.687 173.896 175.510 0.122 0.000 1.083 90 N CA -0.832 52.312 53.050 0.156 0.000 0.801 90 N CB 3.503 41.958 38.487 -0.053 0.000 1.559 90 N HN 0.675 nan 8.380 nan 0.000 0.472 91 R N 0.823 121.397 120.500 0.124 0.000 2.604 91 R HA 0.385 4.681 4.340 -0.074 0.000 0.270 91 R C -1.462 174.843 176.300 0.007 0.000 1.052 91 R CA -0.730 55.394 56.100 0.040 0.000 0.902 91 R CB 2.274 32.625 30.300 0.084 0.000 1.233 91 R HN 0.889 nan 8.270 nan 0.000 0.455 92 R N 4.075 124.548 120.500 -0.043 0.000 2.686 92 R HA 0.537 4.832 4.340 -0.074 0.000 0.283 92 R C -1.155 175.117 176.300 -0.046 0.000 0.978 92 R CA -0.827 55.258 56.100 -0.025 0.000 0.897 92 R CB 1.482 31.754 30.300 -0.048 0.000 1.192 92 R HN 0.412 nan 8.270 nan 0.000 0.457 93 I N 1.950 122.485 120.570 -0.057 0.000 2.382 93 I HA 0.261 4.387 4.170 -0.074 0.000 0.286 93 I C -0.382 175.538 176.117 -0.328 0.000 1.002 93 I CA -0.691 60.459 61.300 -0.249 0.000 1.135 93 I CB 2.048 39.817 38.000 -0.386 0.000 1.288 93 I HN 0.572 nan 8.210 nan 0.000 0.448 94 E N 6.157 126.192 120.200 -0.275 0.000 2.081 94 E HA 0.398 4.704 4.350 -0.074 0.000 0.281 94 E C -1.075 175.399 176.600 -0.210 0.000 0.986 94 E CA -0.468 55.842 56.400 -0.151 0.000 0.796 94 E CB 1.167 30.837 29.700 -0.050 0.000 1.085 94 E HN 0.308 nan 8.360 nan 0.000 0.398 95 F N 1.290 121.241 119.950 0.002 0.000 2.380 95 F HA 0.082 4.567 4.527 -0.069 0.000 0.321 95 F C 2.013 177.787 175.800 -0.045 0.000 1.103 95 F CA -0.453 57.508 58.000 -0.065 0.000 1.067 95 F CB 0.768 39.744 39.000 -0.040 0.000 1.265 95 F HN 0.513 nan 8.300 nan 0.000 0.517 96 E N -0.092 120.165 120.200 0.095 0.000 2.209 96 E HA -0.235 4.070 4.350 -0.074 0.000 0.196 96 E C 0.413 177.112 176.600 0.165 0.000 0.993 96 E CA 1.696 58.178 56.400 0.136 0.000 0.819 96 E CB -0.455 29.331 29.700 0.143 0.000 0.745 96 E HN 0.689 nan 8.360 nan 0.000 0.477 97 D N -0.767 119.770 120.400 0.227 0.000 2.388 97 D HA 0.159 4.754 4.640 -0.074 0.000 0.221 97 D C 1.208 177.574 176.300 0.110 0.000 1.133 97 D CA 0.231 54.349 54.000 0.198 0.000 0.831 97 D CB 0.558 41.522 40.800 0.274 0.000 0.962 97 D HN 0.348 nan 8.370 nan 0.000 0.502 98 G N -0.592 108.253 108.800 0.076 0.000 2.217 98 G HA2 -0.180 3.735 3.960 -0.074 0.000 0.246 98 G HA3 -0.180 3.735 3.960 -0.074 0.000 0.246 98 G C 0.716 175.537 174.900 -0.132 0.000 0.990 98 G CA -0.118 44.976 45.100 -0.009 0.000 0.627 98 G HN 0.784 nan 8.290 nan 0.000 0.522 99 G N -0.535 108.119 108.800 -0.243 0.000 2.441 99 G HA2 0.563 4.479 3.960 -0.074 0.000 0.243 99 G HA3 0.563 4.479 3.960 -0.074 0.000 0.243 99 G C -0.311 174.274 174.900 -0.524 0.000 1.281 99 G CA 0.606 45.122 45.100 -0.974 0.000 0.854 99 G HN 1.129 nan 8.290 nan 0.000 0.560 100 V N 3.489 123.069 119.914 -0.556 0.000 2.623 100 V HA 0.412 4.488 4.120 -0.074 0.000 0.304 100 V C -0.277 175.912 176.094 0.158 0.000 1.054 100 V CA -0.696 61.580 62.300 -0.040 0.000 0.882 100 V CB 1.827 33.620 31.823 -0.050 0.000 1.002 100 V HN 0.767 nan 8.190 nan 0.000 0.424 101 I N 4.221 125.028 120.570 0.395 0.000 2.378 101 I HA 0.562 4.688 4.170 -0.074 0.000 0.291 101 I C -0.638 175.595 176.117 0.194 0.000 0.992 101 I CA -0.322 61.196 61.300 0.363 0.000 1.154 101 I CB 1.447 39.729 38.000 0.471 0.000 1.315 101 I HN 0.598 nan 8.210 nan 0.000 0.448 102 N N 8.267 127.051 118.700 0.140 0.000 2.443 102 N HA 0.639 5.334 4.740 -0.074 0.000 0.295 102 N C -1.127 174.458 175.510 0.124 0.000 1.076 102 N CA -0.264 52.840 53.050 0.090 0.000 0.919 102 N CB 1.891 40.399 38.487 0.035 0.000 1.176 102 N HN 0.554 nan 8.380 nan 0.000 0.487 103 M N 0.401 120.090 119.600 0.149 0.000 2.484 103 M HA 0.417 4.852 4.480 -0.074 0.000 0.289 103 M C -1.045 175.343 176.300 0.146 0.000 1.206 103 M CA -0.560 54.858 55.300 0.197 0.000 0.892 103 M CB 2.232 35.035 32.600 0.339 0.000 1.712 103 M HN 0.292 nan 8.290 nan 0.000 0.462 104 S N 0.630 116.247 115.700 -0.138 0.000 2.546 104 S HA 0.712 5.138 4.470 -0.074 0.000 0.274 104 S C -1.392 172.711 174.600 -0.828 0.000 1.121 104 S CA -0.737 57.176 58.200 -0.478 0.000 0.887 104 S CB 2.351 65.348 63.200 -0.338 0.000 1.094 104 S HN 0.646 nan 8.310 nan 0.000 0.474 105 S N 1.009 115.915 115.700 -1.322 0.000 2.547 105 S HA 0.543 4.968 4.470 -0.074 0.000 0.281 105 S C -2.091 172.070 174.600 -0.732 0.000 1.118 105 S CA -0.656 56.873 58.200 -1.118 0.000 0.947 105 S CB 1.430 63.620 63.200 -1.682 0.000 1.053 105 S HN 0.702 nan 8.310 nan 0.000 0.482 106 D N 3.401 123.564 120.400 -0.396 0.000 2.303 106 D HA 0.502 5.098 4.640 -0.074 0.000 0.236 106 D C -0.751 175.417 176.300 -0.220 0.000 1.068 106 D CA -0.263 53.588 54.000 -0.248 0.000 0.830 106 D CB 0.689 41.429 40.800 -0.099 0.000 1.109 106 D HN 0.511 nan 8.370 nan 0.000 0.496 107 I N 3.297 123.704 120.570 -0.272 0.000 2.377 107 I HA 0.359 4.485 4.170 -0.074 0.000 0.293 107 I C 0.276 176.337 176.117 -0.093 0.000 0.987 107 I CA -0.487 60.693 61.300 -0.201 0.000 1.185 107 I CB 1.829 39.557 38.000 -0.453 0.000 1.341 107 I HN 0.397 nan 8.210 nan 0.000 0.455 108 T N 2.087 116.681 114.554 0.068 0.000 2.916 108 T HA 0.496 4.801 4.350 -0.074 0.000 0.292 108 T C -1.130 173.692 174.700 0.204 0.000 1.055 108 T CA -0.791 61.364 62.100 0.090 0.000 1.009 108 T CB 1.980 70.913 68.868 0.109 0.000 1.118 108 T HN 0.350 nan 8.240 nan 0.000 0.497 109 Y N 2.419 122.731 120.300 0.020 0.000 2.326 109 Y HA 0.568 5.073 4.550 -0.074 0.000 0.331 109 Y C -0.933 175.023 175.900 0.093 0.000 0.962 109 Y CA -1.261 56.898 58.100 0.099 0.000 1.167 109 Y CB 1.061 39.602 38.460 0.134 0.000 1.148 109 Y HN 0.830 nan 8.280 nan 0.000 0.463 110 K N 5.455 125.675 120.400 -0.301 0.000 2.513 110 K HA 0.432 4.708 4.320 -0.074 0.000 0.251 110 K C -0.668 175.719 176.600 -0.354 0.000 0.939 110 K CA -0.470 55.631 56.287 -0.310 0.000 0.793 110 K CB 2.111 34.542 32.500 -0.116 0.000 1.241 110 K HN 0.793 nan 8.250 nan 0.000 0.431 111 D N 2.143 122.337 120.400 -0.343 0.000 3.452 111 D HA -0.262 4.333 4.640 -0.074 0.000 0.164 111 D C 0.539 176.684 176.300 -0.259 0.000 1.074 111 D CA 1.404 55.268 54.000 -0.226 0.000 1.069 111 D CB -0.363 40.374 40.800 -0.105 0.000 0.527 111 D HN 0.733 nan 8.370 nan 0.000 0.558 112 K N 0.259 120.619 120.400 -0.067 0.000 2.487 112 K HA 0.208 4.483 4.320 -0.074 0.000 0.192 112 K C 0.388 177.096 176.600 0.179 0.000 1.027 112 K CA 0.087 56.416 56.287 0.069 0.000 1.054 112 K CB 0.516 33.060 32.500 0.072 0.000 0.824 112 K HN 0.143 nan 8.250 nan 0.000 0.510 113 V N 1.584 121.563 119.914 0.108 0.000 2.495 113 V HA 0.285 4.360 4.120 -0.074 0.000 0.298 113 V C -1.396 174.908 176.094 0.350 0.000 1.031 113 V CA -1.145 61.282 62.300 0.211 0.000 0.871 113 V CB 1.544 33.448 31.823 0.135 0.000 0.988 113 V HN -0.027 nan 8.190 nan 0.000 0.432 114 L N 6.561 128.017 121.223 0.388 0.000 2.260 114 L HA 0.528 4.823 4.340 -0.074 0.000 0.289 114 L C -0.388 176.674 176.870 0.319 0.000 1.057 114 L CA 0.220 55.303 54.840 0.404 0.000 0.811 114 L CB 0.687 42.950 42.059 0.340 0.000 1.184 114 L HN 0.856 nan 8.230 nan 0.000 0.429 115 H N 3.056 122.299 119.070 0.289 0.000 2.457 115 H HA 0.729 5.241 4.556 -0.073 0.000 0.335 115 H C -0.232 175.353 175.328 0.428 0.000 1.115 115 H CA -0.277 55.957 56.048 0.310 0.000 1.219 115 H CB 1.589 31.469 29.762 0.197 0.000 1.471 115 H HN 0.692 nan 8.280 nan 0.000 0.491 116 G N 3.199 111.937 108.800 -0.103 0.000 2.478 116 G HA2 0.318 4.234 3.960 -0.074 0.000 0.317 116 G HA3 0.318 4.234 3.960 -0.074 0.000 0.317 116 G C -1.218 173.453 174.900 -0.381 0.000 1.259 116 G CA -0.686 44.327 45.100 -0.144 0.000 0.933 116 G HN 0.712 nan 8.290 nan 0.000 0.478 117 D N 1.472 121.776 120.400 -0.160 0.000 2.349 117 D HA 0.481 5.076 4.640 -0.074 0.000 0.232 117 D C -0.324 175.971 176.300 -0.008 0.000 1.071 117 D CA -0.146 53.887 54.000 0.055 0.000 0.832 117 D CB 1.581 42.498 40.800 0.194 0.000 1.086 117 D HN 0.169 nan 8.370 nan 0.000 0.504 118 V N 3.839 123.742 119.914 -0.019 0.000 2.604 118 V HA 0.527 4.602 4.120 -0.074 0.000 0.305 118 V C -0.648 175.426 176.094 -0.033 0.000 1.043 118 V CA -0.884 61.353 62.300 -0.106 0.000 0.888 118 V CB 1.447 33.152 31.823 -0.196 0.000 0.995 118 V HN 0.522 nan 8.190 nan 0.000 0.429 119 W N 2.173 123.339 121.300 -0.223 0.000 2.551 119 W HA 0.801 5.416 4.660 -0.074 0.000 0.330 119 W C 0.032 176.463 176.519 -0.147 0.000 1.063 119 W CA -0.530 56.712 57.345 -0.170 0.000 1.222 119 W CB 1.874 31.254 29.460 -0.134 0.000 1.349 119 W HN 0.688 nan 8.180 nan 0.000 0.536 120 A N 3.961 126.827 122.820 0.076 0.000 2.374 120 A HA 0.830 5.105 4.320 -0.074 0.000 0.305 120 A C -1.984 175.658 177.584 0.097 0.000 1.053 120 A CA -0.764 51.330 52.037 0.094 0.000 0.726 120 A CB 1.224 20.288 19.000 0.106 0.000 1.229 120 A HN 0.764 nan 8.150 nan 0.000 0.431 121 L N 3.072 124.375 121.223 0.133 0.000 2.457 121 L HA 0.698 4.993 4.340 -0.074 0.000 0.266 121 L C 0.004 176.961 176.870 0.144 0.000 0.979 121 L CA -0.375 54.538 54.840 0.122 0.000 0.857 121 L CB 1.541 43.675 42.059 0.124 0.000 1.213 121 L HN 0.864 nan 8.230 nan 0.000 0.418 122 G N 4.057 112.951 108.800 0.157 0.000 2.372 122 G HA2 0.605 4.520 3.960 -0.074 0.000 0.323 122 G HA3 0.605 4.520 3.960 -0.074 0.000 0.323 122 G C -0.970 174.087 174.900 0.261 0.000 1.152 122 G CA -0.397 44.882 45.100 0.299 0.000 0.906 122 G HN 0.559 nan 8.290 nan 0.000 0.460 123 V N -0.112 119.915 119.914 0.189 0.000 3.078 123 V HA 0.646 4.722 4.120 -0.074 0.000 0.311 123 V C 0.305 176.325 176.094 -0.125 0.000 1.138 123 V CA -1.142 61.195 62.300 0.062 0.000 1.007 123 V CB 1.372 33.204 31.823 0.015 0.000 1.045 123 V HN 0.984 nan 8.190 nan 0.000 0.432 124 N N -0.270 118.397 118.700 -0.055 0.000 2.741 124 N HA -0.184 4.512 4.740 -0.074 0.000 0.250 124 N C -0.914 174.485 175.510 -0.185 0.000 1.115 124 N CA 0.710 53.696 53.050 -0.106 0.000 0.724 124 N CB -1.301 37.108 38.487 -0.130 0.000 1.090 124 N HN 0.655 nan 8.380 nan 0.000 0.558 125 F N 1.801 121.754 119.950 0.004 0.000 2.472 125 F HA 0.231 4.724 4.527 -0.057 0.000 0.364 125 F C -1.454 174.342 175.800 -0.007 0.000 1.090 125 F CA -1.929 56.061 58.000 -0.015 0.000 1.188 125 F CB 0.327 39.277 39.000 -0.083 0.000 1.105 125 F HN -0.111 nan 8.300 nan 0.000 0.536 126 P HA -0.013 nan 4.420 nan 0.000 0.261 126 P C -2.256 175.096 177.300 0.086 0.000 1.183 126 P CA -1.030 62.125 63.100 0.091 0.000 0.761 126 P CB 0.514 32.259 31.700 0.074 0.000 0.785 127 P HA -0.167 nan 4.420 nan 0.000 0.218 127 P C 0.949 178.267 177.300 0.031 0.000 1.146 127 P CA 1.519 64.655 63.100 0.060 0.000 0.813 127 P CB -0.168 31.566 31.700 0.056 0.000 0.778 128 N N -1.394 117.320 118.700 0.022 0.000 2.270 128 N HA 0.075 4.771 4.740 -0.074 0.000 0.198 128 N C 0.787 176.284 175.510 -0.022 0.000 1.117 128 N CA 0.053 53.104 53.050 0.001 0.000 0.845 128 N CB -0.597 37.895 38.487 0.007 0.000 0.980 128 N HN -0.064 nan 8.380 nan 0.000 0.486 129 G N 1.264 110.049 108.800 -0.025 0.000 2.580 129 G HA2 0.300 4.215 3.960 -0.074 0.000 0.278 129 G HA3 0.300 4.215 3.960 -0.074 0.000 0.278 129 G C -1.442 173.344 174.900 -0.189 0.000 1.212 129 G CA -1.144 43.905 45.100 -0.084 0.000 0.939 129 G HN -0.019 nan 8.290 nan 0.000 0.513 130 P HA -0.076 nan 4.420 nan 0.000 0.222 130 P C 1.870 178.928 177.300 -0.402 0.000 1.147 130 P CA 0.443 63.296 63.100 -0.411 0.000 0.790 130 P CB 0.174 31.495 31.700 -0.630 0.000 0.780 131 V N 0.026 119.655 119.914 -0.476 0.000 2.255 131 V HA -0.184 3.891 4.120 -0.074 0.000 0.243 131 V C 2.599 178.553 176.094 -0.234 0.000 1.038 131 V CA 1.736 63.778 62.300 -0.432 0.000 1.008 131 V CB -1.053 30.344 31.823 -0.709 0.000 0.645 131 V HN 0.021 nan 8.190 nan 0.000 0.449 132 M N -0.540 118.958 119.600 -0.169 0.000 2.394 132 M HA -0.007 4.429 4.480 -0.074 0.000 0.264 132 M C 1.647 177.916 176.300 -0.051 0.000 1.073 132 M CA 1.280 56.541 55.300 -0.066 0.000 1.111 132 M CB -0.901 31.694 32.600 -0.009 0.000 1.401 132 M HN 0.205 nan 8.290 nan 0.000 0.448 133 K N 0.266 120.619 120.400 -0.078 0.000 2.417 133 K HA 0.076 4.351 4.320 -0.074 0.000 0.196 133 K C 0.161 176.724 176.600 -0.062 0.000 1.023 133 K CA -0.107 56.142 56.287 -0.063 0.000 1.122 133 K CB -0.584 31.876 32.500 -0.066 0.000 0.850 133 K HN 0.292 nan 8.250 nan 0.000 0.521 134 N N 2.234 120.898 118.700 -0.061 0.000 2.714 134 N HA -0.183 4.512 4.740 -0.074 0.000 0.253 134 N C -0.242 175.255 175.510 -0.022 0.000 1.024 134 N CA 0.694 53.737 53.050 -0.011 0.000 0.726 134 N CB -1.083 37.425 38.487 0.034 0.000 0.908 134 N HN 0.366 nan 8.380 nan 0.000 0.542 135 E N -0.503 119.653 120.200 -0.073 0.000 2.476 135 E HA 0.204 4.509 4.350 -0.074 0.000 0.199 135 E C 0.286 176.855 176.600 -0.050 0.000 1.021 135 E CA -0.170 56.187 56.400 -0.071 0.000 0.907 135 E CB 0.443 30.080 29.700 -0.106 0.000 0.974 135 E HN 0.539 nan 8.360 nan 0.000 0.489 136 I N 1.929 122.477 120.570 -0.037 0.000 2.496 136 I HA -0.062 4.063 4.170 -0.074 0.000 0.285 136 I C 1.443 177.611 176.117 0.086 0.000 1.080 136 I CA -0.161 61.159 61.300 0.033 0.000 1.404 136 I CB 1.242 39.270 38.000 0.047 0.000 1.403 136 I HN -0.052 nan 8.210 nan 0.000 0.539 137 V N 3.894 123.858 119.914 0.084 0.000 3.085 137 V HA 0.324 4.399 4.120 -0.074 0.000 0.245 137 V C 0.329 176.495 176.094 0.120 0.000 1.114 137 V CA 0.261 62.612 62.300 0.084 0.000 1.108 137 V CB -0.137 31.705 31.823 0.032 0.000 0.798 137 V HN 0.838 nan 8.190 nan 0.000 0.471 138 M N -0.511 119.178 119.600 0.148 0.000 2.790 138 M HA 0.660 5.096 4.480 -0.074 0.000 0.272 138 M C -2.001 174.415 176.300 0.194 0.000 1.168 138 M CA -0.691 54.706 55.300 0.162 0.000 0.829 138 M CB 1.914 34.579 32.600 0.108 0.000 1.675 138 M HN 0.063 nan 8.290 nan 0.000 0.505 139 E N 0.807 121.087 120.200 0.134 0.000 2.204 139 E HA 0.462 4.768 4.350 -0.074 0.000 0.276 139 E C -1.023 175.578 176.600 0.001 0.000 0.974 139 E CA -1.024 55.346 56.400 -0.050 0.000 0.815 139 E CB 1.473 31.045 29.700 -0.213 0.000 1.119 139 E HN 0.399 nan 8.360 nan 0.000 0.393 140 E N 2.079 122.276 120.200 -0.006 0.000 2.392 140 E HA 0.167 4.472 4.350 -0.074 0.000 0.256 140 E C -2.056 174.548 176.600 0.007 0.000 1.145 140 E CA -1.789 54.635 56.400 0.040 0.000 0.929 140 E CB -0.154 29.582 29.700 0.060 0.000 0.998 140 E HN 0.303 nan 8.360 nan 0.000 0.442 141 P HA 0.096 nan 4.420 nan 0.000 0.269 141 P C -1.132 176.189 177.300 0.036 0.000 1.217 141 P CA 0.208 63.336 63.100 0.047 0.000 0.783 141 P CB 0.565 32.286 31.700 0.035 0.000 0.898 142 A N 0.784 123.658 122.820 0.089 0.000 2.566 142 A HA 0.615 4.891 4.320 -0.074 0.000 0.292 142 A C -1.158 176.530 177.584 0.172 0.000 1.112 142 A CA -0.500 51.591 52.037 0.090 0.000 0.707 142 A CB 1.427 20.454 19.000 0.045 0.000 1.302 142 A HN 0.418 nan 8.150 nan 0.000 0.409 143 E N 1.066 121.358 120.200 0.154 0.000 2.165 143 E HA 0.328 4.633 4.350 -0.074 0.000 0.266 143 E C -1.205 175.537 176.600 0.238 0.000 0.889 143 E CA -0.271 56.254 56.400 0.209 0.000 0.756 143 E CB 2.184 31.976 29.700 0.154 0.000 1.131 143 E HN 0.685 nan 8.360 nan 0.000 0.411 144 E N 1.980 122.349 120.200 0.280 0.000 2.166 144 E HA 0.303 4.609 4.350 -0.074 0.000 0.275 144 E C -1.000 175.672 176.600 0.119 0.000 0.941 144 E CA -0.419 56.110 56.400 0.215 0.000 0.784 144 E CB 1.088 30.958 29.700 0.283 0.000 1.115 144 E HN 0.153 nan 8.360 nan 0.000 0.399 145 T N 4.937 119.542 114.554 0.085 0.000 2.767 145 T HA 0.424 4.730 4.350 -0.074 0.000 0.284 145 T C -0.631 173.904 174.700 -0.275 0.000 0.973 145 T CA -0.476 61.507 62.100 -0.196 0.000 0.996 145 T CB 0.336 69.255 68.868 0.085 0.000 0.927 145 T HN 0.310 nan 8.240 nan 0.000 0.456 146 L N 3.799 124.612 121.223 -0.685 0.000 2.362 146 L HA 0.707 5.002 4.340 -0.074 0.000 0.275 146 L C 0.377 176.968 176.870 -0.466 0.000 0.998 146 L CA -0.557 53.963 54.840 -0.534 0.000 0.820 146 L CB 2.139 43.800 42.059 -0.663 0.000 1.270 146 L HN 0.747 nan 8.230 nan 0.000 0.415 147 T N -0.414 114.033 114.554 -0.178 0.000 2.916 147 T HA 0.817 5.122 4.350 -0.074 0.000 0.305 147 T C -0.324 174.316 174.700 -0.099 0.000 1.119 147 T CA -0.878 61.210 62.100 -0.020 0.000 1.008 147 T CB 1.716 70.689 68.868 0.176 0.000 1.129 147 T HN 0.676 nan 8.240 nan 0.000 0.480 148 A N 1.767 124.526 122.820 -0.101 0.000 2.511 148 A HA 0.605 4.880 4.320 -0.074 0.000 0.242 148 A C 0.252 177.766 177.584 -0.116 0.000 1.069 148 A CA -0.044 51.901 52.037 -0.154 0.000 0.763 148 A CB -0.118 18.801 19.000 -0.135 0.000 1.001 148 A HN 0.903 nan 8.150 nan 0.000 0.498 149 K N 1.798 122.094 120.400 -0.173 0.000 2.588 149 K HA 0.315 4.591 4.320 -0.074 0.000 0.250 149 K C -0.296 176.192 176.600 -0.188 0.000 0.972 149 K CA -0.064 56.133 56.287 -0.150 0.000 0.821 149 K CB 0.236 32.649 32.500 -0.145 0.000 1.249 149 K HN 0.744 nan 8.250 nan 0.000 0.442 150 N N 3.301 121.936 118.700 -0.109 0.000 2.710 150 N HA -0.271 4.425 4.740 -0.074 0.000 0.249 150 N C 0.439 175.895 175.510 -0.090 0.000 1.059 150 N CA 1.064 54.065 53.050 -0.082 0.000 0.720 150 N CB -0.861 37.592 38.487 -0.057 0.000 0.983 150 N HN 1.052 nan 8.380 nan 0.000 0.544 151 G N -2.539 106.202 108.800 -0.098 0.000 2.176 151 G HA2 -0.242 3.673 3.960 -0.074 0.000 0.253 151 G HA3 -0.242 3.673 3.960 -0.074 0.000 0.253 151 G C 0.146 174.992 174.900 -0.090 0.000 0.979 151 G CA 0.430 45.485 45.100 -0.074 0.000 0.641 151 G HN 1.126 nan 8.290 nan 0.000 0.530 152 V N -2.670 117.138 119.914 -0.177 0.000 3.126 152 V HA 0.917 4.993 4.120 -0.074 0.000 0.314 152 V C 0.065 175.981 176.094 -0.296 0.000 1.138 152 V CA -1.512 60.674 62.300 -0.190 0.000 1.034 152 V CB 2.058 33.764 31.823 -0.194 0.000 1.075 152 V HN 0.846 nan 8.190 nan 0.000 0.442 153 L N 2.209 123.279 121.223 -0.254 0.000 2.276 153 L HA 0.723 5.018 4.340 -0.074 0.000 0.286 153 L C -0.412 176.404 176.870 -0.091 0.000 1.061 153 L CA 0.119 54.810 54.840 -0.248 0.000 0.807 153 L CB 1.176 43.019 42.059 -0.359 0.000 1.177 153 L HN 0.643 nan 8.230 nan 0.000 0.429 154 V N 4.643 124.429 119.914 -0.214 0.000 2.459 154 V HA 0.790 4.865 4.120 -0.074 0.000 0.295 154 V C 0.517 176.389 176.094 -0.370 0.000 1.029 154 V CA -0.387 61.724 62.300 -0.316 0.000 0.874 154 V CB 1.331 32.870 31.823 -0.474 0.000 0.985 154 V HN 0.914 nan 8.190 nan 0.000 0.438 155 G N 3.225 111.832 108.800 -0.323 0.000 2.461 155 G HA2 0.732 4.648 3.960 -0.074 0.000 0.323 155 G HA3 0.732 4.648 3.960 -0.074 0.000 0.323 155 G C -1.359 173.241 174.900 -0.500 0.000 1.229 155 G CA -0.378 44.568 45.100 -0.257 0.000 0.941 155 G HN 0.422 nan 8.290 nan 0.000 0.477 156 F N 0.764 120.753 119.950 0.063 0.000 2.482 156 F HA 0.574 5.053 4.527 -0.080 0.000 0.331 156 F C 0.150 175.987 175.800 0.061 0.000 1.115 156 F CA -0.902 57.137 58.000 0.066 0.000 0.955 156 F CB 2.472 41.516 39.000 0.073 0.000 1.136 156 F HN 0.517 nan 8.300 nan 0.000 0.452 157 C N 5.574 124.995 119.300 0.202 0.000 2.679 157 C HA 0.520 4.936 4.460 -0.074 0.000 0.354 157 C C -2.800 172.208 174.990 0.030 0.000 1.067 157 C CA -2.072 57.010 59.018 0.106 0.000 1.317 157 C CB 0.595 28.358 27.740 0.039 0.000 1.843 157 C HN 0.532 nan 8.230 nan 0.000 0.459 158 P HA 0.229 nan 4.420 nan 0.000 0.268 158 P C -0.940 176.289 177.300 -0.119 0.000 1.204 158 P CA 0.432 63.441 63.100 -0.153 0.000 0.768 158 P CB 0.446 32.039 31.700 -0.178 0.000 0.842 159 K N 2.059 122.383 120.400 -0.126 0.000 2.345 159 K HA 0.728 5.004 4.320 -0.074 0.000 0.255 159 K C -0.732 175.843 176.600 -0.042 0.000 0.934 159 K CA -0.722 55.491 56.287 -0.124 0.000 0.801 159 K CB 2.564 35.031 32.500 -0.056 0.000 1.137 159 K HN 0.380 nan 8.250 nan 0.000 0.424 160 A N 3.599 126.345 122.820 -0.123 0.000 2.319 160 A HA 0.642 4.917 4.320 -0.074 0.000 0.310 160 A C -1.499 176.096 177.584 0.019 0.000 1.152 160 A CA -0.655 51.467 52.037 0.142 0.000 0.783 160 A CB 0.419 19.494 19.000 0.124 0.000 1.184 160 A HN 0.595 nan 8.150 nan 0.000 0.474 161 Y N 1.953 122.490 120.300 0.395 0.000 2.328 161 Y HA 0.479 4.981 4.550 -0.080 0.000 0.337 161 Y C 0.042 176.078 175.900 0.227 0.000 0.966 161 Y CA -0.747 57.545 58.100 0.320 0.000 1.136 161 Y CB 1.729 40.401 38.460 0.354 0.000 1.170 161 Y HN 0.649 nan 8.280 nan 0.000 0.470 162 L N 4.974 126.306 121.223 0.182 0.000 2.331 162 L HA 0.414 4.710 4.340 -0.074 0.000 0.278 162 L C -0.883 175.944 176.870 -0.071 0.000 1.106 162 L CA 0.031 54.754 54.840 -0.196 0.000 0.824 162 L CB 0.131 42.076 42.059 -0.190 0.000 1.142 162 L HN 0.558 nan 8.230 nan 0.000 0.443 163 L N 4.800 125.934 121.223 -0.148 0.000 2.387 163 L HA 0.402 4.698 4.340 -0.074 0.000 0.266 163 L C 1.391 178.210 176.870 -0.086 0.000 1.059 163 L CA -0.884 53.907 54.840 -0.082 0.000 0.801 163 L CB 0.854 42.863 42.059 -0.084 0.000 1.223 163 L HN 0.646 nan 8.230 nan 0.000 0.456 164 K N 0.633 120.998 120.400 -0.058 0.000 2.160 164 K HA -0.198 4.077 4.320 -0.074 0.000 0.206 164 K C 1.119 177.687 176.600 -0.055 0.000 1.047 164 K CA 1.904 58.161 56.287 -0.050 0.000 0.930 164 K CB -0.136 32.338 32.500 -0.043 0.000 0.720 164 K HN 0.719 nan 8.250 nan 0.000 0.450 165 D N -1.125 119.239 120.400 -0.060 0.000 2.349 165 D HA -0.006 4.589 4.640 -0.074 0.000 0.224 165 D C 1.102 177.367 176.300 -0.058 0.000 1.029 165 D CA 0.887 54.858 54.000 -0.050 0.000 0.879 165 D CB 0.222 40.998 40.800 -0.040 0.000 0.906 165 D HN 0.294 nan 8.370 nan 0.000 0.528 166 G N -0.160 108.584 108.800 -0.094 0.000 2.195 166 G HA2 -0.288 3.628 3.960 -0.074 0.000 0.246 166 G HA3 -0.288 3.628 3.960 -0.074 0.000 0.246 166 G C 0.492 175.285 174.900 -0.179 0.000 0.984 166 G CA 0.470 45.497 45.100 -0.122 0.000 0.633 166 G HN 0.844 nan 8.290 nan 0.000 0.525 167 S N -0.652 114.961 115.700 -0.144 0.000 2.681 167 S HA 0.756 5.182 4.470 -0.074 0.000 0.270 167 S C -0.146 174.298 174.600 -0.260 0.000 1.209 167 S CA -0.587 57.549 58.200 -0.107 0.000 0.988 167 S CB 1.372 64.563 63.200 -0.015 0.000 1.006 167 S HN 0.428 nan 8.310 nan 0.000 0.558 168 Y N -0.386 119.887 120.300 -0.046 0.000 2.446 168 Y HA 0.545 5.049 4.550 -0.076 0.000 0.338 168 Y C -0.620 175.096 175.900 -0.306 0.000 1.055 168 Y CA -0.717 57.294 58.100 -0.148 0.000 1.101 168 Y CB 1.477 39.834 38.460 -0.172 0.000 1.221 168 Y HN 0.771 nan 8.280 nan 0.000 0.460 169 Y N 3.138 123.358 120.300 -0.133 0.000 2.350 169 Y HA 0.506 5.018 4.550 -0.064 0.000 0.338 169 Y C -1.765 174.196 175.900 0.102 0.000 0.961 169 Y CA -1.623 56.422 58.100 -0.092 0.000 1.100 169 Y CB 0.618 39.118 38.460 0.067 0.000 1.179 169 Y HN 0.557 nan 8.280 nan 0.000 0.454 170 Y N 3.608 123.902 120.300 -0.011 0.000 2.487 170 Y HA 0.805 5.307 4.550 -0.081 0.000 0.337 170 Y C 0.608 176.452 175.900 -0.094 0.000 1.076 170 Y CA -1.050 57.054 58.100 0.007 0.000 1.115 170 Y CB 2.381 40.823 38.460 -0.029 0.000 1.235 170 Y HN 0.798 nan 8.280 nan 0.000 0.468 171 G N 0.155 109.012 108.800 0.095 0.000 2.690 171 G HA2 0.408 4.324 3.960 -0.074 0.000 0.291 171 G HA3 0.408 4.324 3.960 -0.074 0.000 0.291 171 G C -2.128 172.635 174.900 -0.230 0.000 1.403 171 G CA -0.775 44.210 45.100 -0.191 0.000 0.864 171 G HN 0.643 nan 8.290 nan 0.000 0.480 172 H N 0.761 119.732 119.070 -0.164 0.000 2.511 172 H HA 0.375 4.923 4.556 -0.013 0.000 0.328 172 H C -0.445 174.823 175.328 -0.100 0.000 1.044 172 H CA -0.324 55.675 56.048 -0.081 0.000 1.212 172 H CB 2.041 31.779 29.762 -0.039 0.000 1.428 172 H HN 0.419 nan 8.280 nan 0.000 0.483 173 M N 2.969 122.590 119.600 0.035 0.000 2.209 173 M HA 0.262 4.697 4.480 -0.074 0.000 0.355 173 M C -0.905 175.436 176.300 0.068 0.000 1.171 173 M CA -0.172 55.127 55.300 -0.001 0.000 1.069 173 M CB 0.792 33.361 32.600 -0.052 0.000 1.622 173 M HN 0.374 nan 8.290 nan 0.000 0.459 174 T N 3.397 117.966 114.554 0.025 0.000 2.812 174 T HA 0.538 4.844 4.350 -0.074 0.000 0.282 174 T C -0.956 173.685 174.700 -0.098 0.000 0.990 174 T CA -0.548 61.555 62.100 0.004 0.000 0.960 174 T CB 1.600 70.530 68.868 0.104 0.000 0.948 174 T HN 0.680 nan 8.240 nan 0.000 0.438 175 T N 3.161 117.617 114.554 -0.163 0.000 2.861 175 T HA 0.556 4.862 4.350 -0.074 0.000 0.287 175 T C -0.768 173.879 174.700 -0.088 0.000 1.003 175 T CA -0.528 61.418 62.100 -0.256 0.000 0.977 175 T CB 0.834 69.352 68.868 -0.583 0.000 0.996 175 T HN 0.436 nan 8.240 nan 0.000 0.448 176 F N 2.424 122.176 119.950 -0.330 0.000 2.415 176 F HA 0.483 4.965 4.527 -0.074 0.000 0.348 176 F C -0.504 175.190 175.800 -0.176 0.000 1.119 176 F CA -1.077 56.811 58.000 -0.187 0.000 1.069 176 F CB 1.070 40.036 39.000 -0.056 0.000 1.124 176 F HN 0.519 nan 8.300 nan 0.000 0.472 177 Y N 2.722 123.234 120.300 0.352 0.000 2.352 177 Y HA 0.502 5.009 4.550 -0.071 0.000 0.339 177 Y C -0.099 176.053 175.900 0.421 0.000 0.992 177 Y CA -1.001 57.393 58.100 0.491 0.000 1.100 177 Y CB 1.521 40.327 38.460 0.576 0.000 1.192 177 Y HN 0.416 nan 8.280 nan 0.000 0.458 178 R N 2.242 123.095 120.500 0.588 0.000 2.483 178 R HA 0.407 4.703 4.340 -0.074 0.000 0.303 178 R C -0.789 175.724 176.300 0.356 0.000 0.987 178 R CA -0.456 55.901 56.100 0.427 0.000 0.881 178 R CB 1.589 32.050 30.300 0.269 0.000 1.177 178 R HN 0.764 nan 8.270 nan 0.000 0.451 179 S N 2.642 118.464 115.700 0.203 0.000 2.562 179 S HA 0.083 4.508 4.470 -0.074 0.000 0.281 179 S C 0.688 175.315 174.600 0.045 0.000 1.333 179 S CA 0.036 58.202 58.200 -0.057 0.000 1.052 179 S CB 0.767 63.697 63.200 -0.448 0.000 0.884 179 S HN 0.692 nan 8.310 nan 0.000 0.506 180 K N 2.244 122.663 120.400 0.032 0.000 2.404 180 K HA 0.103 4.378 4.320 -0.074 0.000 0.194 180 K C 0.330 176.929 176.600 -0.000 0.000 1.023 180 K CA 0.054 56.353 56.287 0.021 0.000 1.094 180 K CB 0.158 32.665 32.500 0.012 0.000 0.841 180 K HN 0.459 nan 8.250 nan 0.000 0.523 181 K N 1.903 122.288 120.400 -0.025 0.000 2.310 181 K HA 0.023 4.298 4.320 -0.074 0.000 0.290 181 K C 0.280 176.877 176.600 -0.005 0.000 1.077 181 K CA 0.083 56.356 56.287 -0.022 0.000 0.922 181 K CB 0.618 33.091 32.500 -0.045 0.000 1.057 181 K HN 0.039 nan 8.250 nan 0.000 0.479 182 S N 2.700 118.404 115.700 0.006 0.000 4.046 182 S HA -0.281 4.145 4.470 -0.074 0.000 0.572 182 S C 0.698 175.308 174.600 0.017 0.000 2.022 182 S CA 1.676 59.882 58.200 0.010 0.000 4.201 182 S CB -1.299 61.905 63.200 0.007 0.000 0.438 182 S HN 0.970 nan 8.310 nan 0.000 0.618 183 G N 1.460 110.270 108.800 0.016 0.000 4.637 183 G HA2 0.467 4.382 3.960 -0.074 0.000 0.308 183 G HA3 0.467 4.382 3.960 -0.074 0.000 0.308 183 G C -0.251 174.666 174.900 0.028 0.000 1.377 183 G CA 0.507 45.620 45.100 0.023 0.000 1.176 183 G HN 0.789 nan 8.290 nan 0.000 0.601 184 Q N 1.518 121.338 119.800 0.034 0.000 2.274 184 Q HA 0.262 4.558 4.340 -0.074 0.000 0.280 184 Q C -2.069 173.991 176.000 0.101 0.000 1.047 184 Q CA -0.898 54.930 55.803 0.042 0.000 0.907 184 Q CB 0.686 29.416 28.738 -0.013 0.000 1.171 184 Q HN 0.125 nan 8.270 nan 0.000 0.381 185 P HA 0.021 nan 4.420 nan 0.000 0.269 185 P C -0.938 176.394 177.300 0.053 0.000 1.209 185 P CA -0.031 63.091 63.100 0.037 0.000 0.776 185 P CB 0.536 32.237 31.700 0.002 0.000 0.876 186 L N 3.985 125.162 121.223 -0.077 0.000 2.436 186 L HA 0.356 4.652 4.340 -0.074 0.000 0.265 186 L C -1.515 175.229 176.870 -0.210 0.000 1.168 186 L CA -1.690 52.970 54.840 -0.300 0.000 0.815 186 L CB 0.038 41.902 42.059 -0.325 0.000 1.109 186 L HN 0.361 nan 8.230 nan 0.000 0.462 187 P HA 0.180 nan 4.420 nan 0.000 0.276 187 P C -0.295 176.965 177.300 -0.066 0.000 1.261 187 P CA -0.431 62.581 63.100 -0.147 0.000 0.800 187 P CB 0.581 32.189 31.700 -0.154 0.000 1.066 188 G N -0.223 108.573 108.800 -0.008 0.000 2.634 188 G HA2 0.227 4.143 3.960 -0.074 0.000 0.255 188 G HA3 0.227 4.143 3.960 -0.074 0.000 0.255 188 G C -0.728 174.273 174.900 0.167 0.000 1.205 188 G CA -0.604 44.535 45.100 0.066 0.000 0.884 188 G HN 0.455 nan 8.290 nan 0.000 0.549 189 F N 2.899 122.848 119.950 -0.001 0.000 2.623 189 F HA 0.249 4.729 4.527 -0.078 0.000 0.383 189 F C 0.966 176.756 175.800 -0.016 0.000 1.077 189 F CA 0.730 58.688 58.000 -0.070 0.000 1.268 189 F CB 0.209 39.148 39.000 -0.103 0.000 1.053 189 F HN 0.740 nan 8.300 nan 0.000 0.571 190 H N 3.607 122.071 119.070 -1.011 0.000 2.883 190 H HA 0.427 4.941 4.556 -0.071 0.000 0.277 190 H C -1.985 172.629 175.328 -1.189 0.000 1.451 190 H CA -1.248 54.295 56.048 -0.842 0.000 1.157 190 H CB 0.542 30.128 29.762 -0.295 0.000 1.851 190 H HN 0.473 nan 8.280 nan 0.000 0.566 191 F N -0.161 119.432 119.950 -0.595 0.000 2.593 191 F HA 0.657 5.138 4.527 -0.077 0.000 0.320 191 F C -0.017 175.510 175.800 -0.455 0.000 1.060 191 F CA -0.886 56.731 58.000 -0.638 0.000 0.940 191 F CB 2.154 40.646 39.000 -0.847 0.000 1.268 191 F HN 0.310 nan 8.300 nan 0.000 0.475 192 I N 2.206 122.724 120.570 -0.086 0.000 2.466 192 I HA 0.312 4.438 4.170 -0.074 0.000 0.289 192 I C -0.898 175.174 176.117 -0.074 0.000 1.026 192 I CA -0.942 60.288 61.300 -0.117 0.000 1.078 192 I CB 2.031 39.892 38.000 -0.230 0.000 1.249 192 I HN 0.558 nan 8.210 nan 0.000 0.429 193 K N 5.525 125.928 120.400 0.005 0.000 2.172 193 K HA 0.553 4.829 4.320 -0.074 0.000 0.276 193 K C -0.920 175.576 176.600 -0.174 0.000 1.013 193 K CA -0.596 55.693 56.287 0.003 0.000 0.913 193 K CB 1.338 33.848 32.500 0.016 0.000 1.055 193 K HN 0.536 nan 8.250 nan 0.000 0.461 194 H N 1.773 120.898 119.070 0.091 0.000 2.768 194 H HA 0.372 4.884 4.556 -0.073 0.000 0.371 194 H C -0.966 174.420 175.328 0.096 0.000 1.151 194 H CA -0.899 55.212 56.048 0.104 0.000 1.165 194 H CB 2.516 32.328 29.762 0.083 0.000 1.722 194 H HN 0.570 nan 8.280 nan 0.000 0.543 195 R N 2.993 123.658 120.500 0.276 0.000 2.502 195 R HA 0.343 4.638 4.340 -0.074 0.000 0.298 195 R C -1.773 174.682 176.300 0.259 0.000 1.018 195 R CA -0.659 55.569 56.100 0.212 0.000 0.899 195 R CB 1.390 31.769 30.300 0.131 0.000 1.181 195 R HN 0.549 nan 8.270 nan 0.000 0.444 196 L N 5.358 126.684 121.223 0.173 0.000 2.313 196 L HA 0.605 4.900 4.340 -0.074 0.000 0.283 196 L C -1.369 175.575 176.870 0.123 0.000 1.013 196 L CA -0.761 54.162 54.840 0.138 0.000 0.816 196 L CB 1.853 43.971 42.059 0.098 0.000 1.236 196 L HN 0.383 nan 8.230 nan 0.000 0.419 197 V N 4.364 124.350 119.914 0.120 0.000 2.656 197 V HA 0.374 4.449 4.120 -0.074 0.000 0.307 197 V C -0.564 175.574 176.094 0.073 0.000 1.051 197 V CA -0.953 61.408 62.300 0.103 0.000 0.893 197 V CB 2.075 33.967 31.823 0.114 0.000 0.999 197 V HN 0.625 nan 8.190 nan 0.000 0.426 198 K N 2.317 122.762 120.400 0.075 0.000 2.273 198 K HA 0.264 4.540 4.320 -0.074 0.000 0.287 198 K C 0.993 177.606 176.600 0.023 0.000 1.089 198 K CA 0.037 56.352 56.287 0.047 0.000 0.909 198 K CB 1.003 33.545 32.500 0.070 0.000 1.123 198 K HN 0.916 nan 8.250 nan 0.000 0.473 199 T N -0.027 114.528 114.554 0.001 0.000 3.035 199 T HA 0.040 4.346 4.350 -0.074 0.000 0.259 199 T C 0.465 175.154 174.700 -0.018 0.000 1.078 199 T CA 0.436 62.536 62.100 0.000 0.000 1.132 199 T CB 0.192 69.061 68.868 0.001 0.000 0.900 199 T HN 0.330 nan 8.240 nan 0.000 0.480 200 K N 0.349 120.725 120.400 -0.039 0.000 2.501 200 K HA 0.660 4.935 4.320 -0.074 0.000 0.252 200 K C -2.017 174.535 176.600 -0.080 0.000 0.934 200 K CA -0.768 55.487 56.287 -0.054 0.000 0.797 200 K CB 3.257 35.724 32.500 -0.054 0.000 1.270 200 K HN -0.077 nan 8.250 nan 0.000 0.431 201 V N 2.873 122.734 119.914 -0.089 0.000 2.488 201 V HA 0.208 4.283 4.120 -0.074 0.000 0.293 201 V C -0.566 175.432 176.094 -0.160 0.000 1.027 201 V CA -0.954 61.272 62.300 -0.124 0.000 0.862 201 V CB 1.555 33.319 31.823 -0.098 0.000 1.008 201 V HN 0.658 nan 8.190 nan 0.000 0.428 202 E N 4.719 124.825 120.200 -0.156 0.000 2.373 202 E HA 0.343 4.649 4.350 -0.074 0.000 0.263 202 E C -2.423 174.036 176.600 -0.235 0.000 1.073 202 E CA -2.221 54.086 56.400 -0.155 0.000 0.894 202 E CB 0.809 30.446 29.700 -0.105 0.000 1.008 202 E HN 0.355 nan 8.360 nan 0.000 0.420 203 P HA -0.026 nan 4.420 nan 0.000 0.264 203 P C 0.571 177.712 177.300 -0.266 0.000 1.179 203 P CA 1.078 64.022 63.100 -0.260 0.000 0.763 203 P CB 0.337 31.934 31.700 -0.172 0.000 0.806 204 G N 2.540 111.124 108.800 -0.360 0.000 2.166 204 G HA2 -0.334 3.582 3.960 -0.074 0.000 0.260 204 G HA3 -0.334 3.582 3.960 -0.074 0.000 0.260 204 G C 0.394 175.207 174.900 -0.145 0.000 0.986 204 G CA -0.019 44.929 45.100 -0.254 0.000 0.683 204 G HN 0.458 nan 8.290 nan 0.000 0.527 205 F N -1.454 118.408 119.950 -0.148 0.000 3.090 205 F HA -0.263 4.221 4.527 -0.072 0.000 0.282 205 F C 1.838 177.601 175.800 -0.061 0.000 0.923 205 F CA 1.520 59.413 58.000 -0.178 0.000 0.977 205 F CB -1.820 37.069 39.000 -0.185 0.000 0.954 205 F HN 0.445 nan 8.300 nan 0.000 0.695 206 K N -0.725 119.688 120.400 0.022 0.000 2.211 206 K HA -0.010 4.266 4.320 -0.074 0.000 0.203 206 K C 1.050 177.683 176.600 0.054 0.000 1.050 206 K CA 1.013 57.312 56.287 0.020 0.000 0.945 206 K CB 0.189 32.669 32.500 -0.033 0.000 0.732 206 K HN 0.347 nan 8.250 nan 0.000 0.451 207 M N 0.897 120.504 119.600 0.011 0.000 2.371 207 M HA 0.243 4.678 4.480 -0.074 0.000 0.287 207 M C -2.097 174.138 176.300 -0.108 0.000 1.149 207 M CA -0.637 54.656 55.300 -0.012 0.000 0.929 207 M CB 2.256 34.839 32.600 -0.028 0.000 1.683 207 M HN -0.304 nan 8.290 nan 0.000 0.470 208 V N 3.744 123.549 119.914 -0.182 0.000 2.760 208 V HA 0.501 4.577 4.120 -0.074 0.000 0.309 208 V C -0.734 175.243 176.094 -0.196 0.000 1.077 208 V CA -0.752 61.377 62.300 -0.284 0.000 0.910 208 V CB 2.355 33.764 31.823 -0.690 0.000 1.008 208 V HN 0.822 nan 8.190 nan 0.000 0.424 209 E N 3.938 124.053 120.200 -0.141 0.000 2.151 209 E HA 0.591 4.896 4.350 -0.074 0.000 0.275 209 E C -0.914 175.630 176.600 -0.094 0.000 0.936 209 E CA -0.558 55.776 56.400 -0.110 0.000 0.777 209 E CB 1.941 31.594 29.700 -0.079 0.000 1.108 209 E HN 0.778 nan 8.360 nan 0.000 0.401 210 Q N 0.828 120.564 119.800 -0.106 0.000 2.389 210 Q HA 0.806 5.102 4.340 -0.074 0.000 0.277 210 Q C -1.565 174.334 176.000 -0.169 0.000 1.082 210 Q CA -1.227 54.528 55.803 -0.081 0.000 0.810 210 Q CB 2.133 30.865 28.738 -0.011 0.000 1.374 210 Q HN 0.418 nan 8.270 nan 0.000 0.422 211 A N 1.414 124.150 122.820 -0.140 0.000 2.386 211 A HA 0.663 4.939 4.320 -0.074 0.000 0.311 211 A C -1.309 176.153 177.584 -0.203 0.000 1.068 211 A CA -0.616 51.267 52.037 -0.256 0.000 0.743 211 A CB 2.030 20.918 19.000 -0.187 0.000 1.258 211 A HN 0.759 nan 8.150 nan 0.000 0.429 212 E N 1.190 121.186 120.200 -0.341 0.000 2.234 212 E HA 0.525 4.830 4.350 -0.074 0.000 0.266 212 E C -1.943 174.602 176.600 -0.092 0.000 0.877 212 E CA -0.363 55.994 56.400 -0.073 0.000 0.758 212 E CB 1.313 31.036 29.700 0.039 0.000 1.170 212 E HN 0.597 nan 8.360 nan 0.000 0.415 213 Y N 0.943 121.327 120.300 0.140 0.000 2.335 213 Y HA 0.625 5.130 4.550 -0.075 0.000 0.338 213 Y C 0.109 176.087 175.900 0.130 0.000 0.977 213 Y CA -0.638 57.545 58.100 0.138 0.000 1.114 213 Y CB 2.211 40.721 38.460 0.083 0.000 1.182 213 Y HN 0.506 nan 8.280 nan 0.000 0.463 214 A N 2.030 124.986 122.820 0.228 0.000 2.427 214 A HA 0.832 5.108 4.320 -0.074 0.000 0.298 214 A C -0.967 176.620 177.584 0.005 0.000 1.036 214 A CA -0.647 51.421 52.037 0.052 0.000 0.701 214 A CB 1.197 20.229 19.000 0.053 0.000 1.250 214 A HN 0.591 nan 8.150 nan 0.000 0.412 215 T N 1.729 116.239 114.554 -0.073 0.000 2.928 215 T HA 0.641 4.947 4.350 -0.074 0.000 0.296 215 T C 0.081 174.717 174.700 -0.106 0.000 1.000 215 T CA 0.101 62.158 62.100 -0.071 0.000 0.989 215 T CB 1.545 70.405 68.868 -0.014 0.000 1.005 215 T HN 1.363 nan 8.240 nan 0.000 0.442 216 A N 3.345 125.982 122.820 -0.304 0.000 2.388 216 A HA 0.701 4.977 4.320 -0.074 0.000 0.257 216 A C -0.104 177.455 177.584 -0.042 0.000 1.095 216 A CA -0.120 51.712 52.037 -0.342 0.000 0.791 216 A CB -0.212 18.117 19.000 -1.119 0.000 1.029 216 A HN 1.117 nan 8.150 nan 0.000 0.489 217 H N -1.798 117.264 119.070 -0.012 0.000 3.017 217 H HA 0.678 5.189 4.556 -0.074 0.000 0.346 217 H C -0.564 174.885 175.328 0.202 0.000 1.286 217 H CA -0.580 55.497 56.048 0.049 0.000 1.120 217 H CB 0.830 30.599 29.762 0.011 0.000 1.860 217 H HN 0.711 nan 8.280 nan 0.000 0.542 218 V N -1.875 118.173 119.914 0.225 0.000 3.369 218 V HA 0.475 4.551 4.120 -0.074 0.000 0.301 218 V C 0.258 176.541 176.094 0.314 0.000 1.184 218 V CA -0.935 61.540 62.300 0.292 0.000 1.013 218 V CB 1.402 33.361 31.823 0.227 0.000 1.230 218 V HN 1.034 nan 8.190 nan 0.000 0.464 219 C N 2.132 121.616 119.300 0.307 0.000 2.499 219 C HA 0.459 4.875 4.460 -0.074 0.000 0.386 219 C C 1.280 176.344 174.990 0.123 0.000 1.293 219 C CA 0.337 59.466 59.018 0.185 0.000 1.884 219 C CB -0.961 26.907 27.740 0.215 0.000 2.509 219 C HN 1.063 nan 8.230 nan 0.000 0.566 220 D N 4.719 125.162 120.400 0.073 0.000 2.349 220 D HA 0.024 4.619 4.640 -0.074 0.000 0.214 220 D C 0.482 176.798 176.300 0.027 0.000 1.063 220 D CA 0.025 54.052 54.000 0.045 0.000 0.847 220 D CB -0.198 40.615 40.800 0.022 0.000 0.933 220 D HN 0.606 nan 8.370 nan 0.000 0.513 221 L N 1.845 123.084 121.223 0.026 0.000 2.461 221 L HA 0.208 4.504 4.340 -0.074 0.000 0.272 221 L C -1.394 175.490 176.870 0.023 0.000 1.197 221 L CA -1.427 53.423 54.840 0.017 0.000 0.836 221 L CB -0.102 41.965 42.059 0.014 0.000 1.105 221 L HN -0.057 nan 8.230 nan 0.000 0.477 222 P HA 0.068 nan 4.420 nan 0.000 0.271 222 P C -0.456 176.854 177.300 0.017 0.000 1.233 222 P CA -0.406 62.703 63.100 0.015 0.000 0.789 222 P CB 0.660 32.365 31.700 0.008 0.000 0.951 223 K N 0.000 120.409 120.400 0.016 0.000 2.780 223 K HA 0.000 4.276 4.320 -0.074 0.000 0.191 223 K CA 0.000 56.295 56.287 0.014 0.000 0.838 223 K CB 0.000 32.505 32.500 0.009 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543