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 1p11_1_E DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXIEYSIN NXXXASLcSV GFSATKGFVT AGHcGXXTVN DATA SEQUENCE TARXXXXXXX XXXXXIGGAV VGTFAARXVF XXXXPGNDRA WVSLTSAQTL DATA SEQUENCE LPRVASFVTV RGSTEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYAXE GAVRGLTQGN XXXXXAcRGD SGGSWITSAX XXGQAQGVMS DATA SEQUENCE GGGNNcASQR SSLFERLQPI SQYGLSLVTG 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.495 175.510 -0.025 0.000 1.280 15 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 15 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 16 I N 2.312 122.865 120.570 -0.028 0.000 2.301 16 I HA 0.399 4.569 4.170 0.001 0.000 0.292 16 I C 0.021 176.105 176.117 -0.055 0.000 1.046 16 I CA -0.547 60.717 61.300 -0.060 0.000 1.282 16 I CB 0.414 38.405 38.000 -0.016 0.000 1.409 16 I HN 0.164 nan 8.210 nan 0.000 0.484 17 V N 4.856 124.730 119.914 -0.068 0.000 2.735 17 V HA 0.615 4.735 4.120 0.001 0.000 0.310 17 V C 0.745 176.792 176.094 -0.078 0.000 1.061 17 V CA -0.928 61.359 62.300 -0.022 0.000 0.913 17 V CB 2.126 33.984 31.823 0.058 0.000 1.005 17 V HN 0.868 nan 8.190 nan 0.000 0.428 18 G N 1.732 110.491 108.800 -0.069 0.000 2.353 18 G HA2 0.501 4.461 3.960 0.001 0.000 0.239 18 G HA3 0.501 4.461 3.960 0.001 0.000 0.239 18 G C 0.448 175.272 174.900 -0.127 0.000 1.295 18 G CA 0.893 45.880 45.100 -0.188 0.000 0.884 18 G HN 1.737 nan 8.290 nan 0.000 0.537 30 E N 2.282 122.477 120.200 -0.008 0.000 2.383 30 E HA 0.445 4.795 4.350 0.001 0.000 0.264 30 E C -1.769 174.884 176.600 0.088 0.000 1.050 30 E CA -0.275 56.125 56.400 0.001 0.000 0.896 30 E CB 0.968 30.656 29.700 -0.020 0.000 0.982 30 E HN 0.557 nan 8.360 nan 0.000 0.424 31 Y N 0.081 120.364 120.300 -0.028 0.000 2.588 31 Y HA 0.548 5.098 4.550 -0.000 0.000 0.343 31 Y C -1.115 174.819 175.900 0.055 0.000 1.065 31 Y CA -1.101 57.011 58.100 0.020 0.000 1.038 31 Y CB 0.980 39.473 38.460 0.055 0.000 1.297 31 Y HN 0.410 nan 8.280 nan 0.000 0.467 32 S N 1.724 117.482 115.700 0.097 0.000 2.621 32 S HA 0.834 5.305 4.470 0.001 0.000 0.302 32 S C -1.247 173.428 174.600 0.124 0.000 1.093 32 S CA -0.675 57.522 58.200 -0.005 0.000 1.017 32 S CB 1.713 64.920 63.200 0.012 0.000 1.077 32 S HN 0.574 nan 8.310 nan 0.000 0.517 33 I N 2.210 122.807 120.570 0.044 0.000 2.389 33 I HA 0.424 4.595 4.170 0.001 0.000 0.288 33 I C -0.202 175.929 176.117 0.023 0.000 0.999 33 I CA -0.282 61.074 61.300 0.094 0.000 1.129 33 I CB 0.949 38.953 38.000 0.007 0.000 1.288 33 I HN 0.702 nan 8.210 nan 0.000 0.444 34 N N 4.646 123.368 118.700 0.038 0.000 2.710 34 N HA -0.257 4.484 4.740 0.001 0.000 0.249 34 N C -0.013 175.500 175.510 0.005 0.000 1.059 34 N CA 0.815 53.870 53.050 0.009 0.000 0.720 34 N CB -1.197 37.276 38.487 -0.023 0.000 0.983 34 N HN 0.808 nan 8.380 nan 0.000 0.544 40 S N 0.560 116.224 115.700 -0.060 0.000 2.584 40 S HA 0.611 5.081 4.470 0.001 0.000 0.270 40 S C -0.324 174.203 174.600 -0.121 0.000 1.346 40 S CA 0.125 58.275 58.200 -0.084 0.000 1.018 40 S CB 0.402 63.545 63.200 -0.096 0.000 0.899 40 S HN 0.427 nan 8.310 nan 0.000 0.542 41 L N 1.265 122.403 121.223 -0.141 0.000 2.346 41 L HA 0.628 4.968 4.340 0.001 0.000 0.274 41 L C -0.490 176.211 176.870 -0.281 0.000 1.007 41 L CA -0.619 54.095 54.840 -0.209 0.000 0.818 41 L CB 1.692 43.672 42.059 -0.132 0.000 1.284 41 L HN 0.666 nan 8.230 nan 0.000 0.424 42 c N -0.034 118.263 118.600 -0.505 0.000 3.336 42 c HA 0.700 5.270 4.570 0.001 0.000 0.352 42 c C -0.151 173.744 174.090 -0.326 0.000 1.567 42 c CA -0.414 55.660 56.329 -0.424 0.000 1.328 42 c CB 2.629 44.879 42.510 -0.433 0.000 1.922 42 c HN 0.833 nan 8.230 nan 0.000 0.439 43 S N 0.030 115.714 115.700 -0.026 0.000 2.568 43 S HA 0.633 5.103 4.470 0.001 0.000 0.302 43 S C -0.762 173.968 174.600 0.217 0.000 1.082 43 S CA -0.466 57.779 58.200 0.075 0.000 1.009 43 S CB 1.544 64.746 63.200 0.003 0.000 1.069 43 S HN 0.512 nan 8.310 nan 0.000 0.500 44 V N 2.508 122.415 119.914 -0.010 0.000 2.715 44 V HA 0.318 4.438 4.120 0.001 0.000 0.299 44 V C 1.389 177.344 176.094 -0.230 0.000 1.054 44 V CA 0.543 62.624 62.300 -0.366 0.000 1.077 44 V CB 0.929 32.334 31.823 -0.698 0.000 0.972 44 V HN 1.115 nan 8.190 nan 0.000 0.484 45 G N 3.271 111.974 108.800 -0.162 0.000 2.695 45 G HA2 0.220 4.180 3.960 0.001 0.000 0.219 45 G HA3 0.220 4.180 3.960 0.001 0.000 0.219 45 G C -0.294 174.136 174.900 -0.784 0.000 1.295 45 G CA 0.230 45.105 45.100 -0.376 0.000 0.882 45 G HN 0.464 nan 8.290 nan 0.000 0.570 46 F N -0.115 119.910 119.950 0.126 0.000 2.591 46 F HA 0.565 5.093 4.527 0.001 0.000 0.309 46 F C 0.270 176.145 175.800 0.126 0.000 1.098 46 F CA -0.896 57.162 58.000 0.097 0.000 0.937 46 F CB 2.065 41.118 39.000 0.089 0.000 1.250 46 F HN 0.011 nan 8.300 nan 0.000 0.447 47 S N 0.653 116.514 115.700 0.269 0.000 2.596 47 S HA 0.321 4.792 4.470 0.001 0.000 0.260 47 S C 1.267 175.974 174.600 0.179 0.000 1.336 47 S CA 0.059 58.378 58.200 0.199 0.000 0.993 47 S CB 1.028 64.302 63.200 0.123 0.000 0.923 47 S HN 0.822 nan 8.310 nan 0.000 0.567 48 A N 1.150 123.976 122.820 0.009 0.000 2.245 48 A HA -0.035 4.286 4.320 0.001 0.000 0.217 48 A C 1.038 178.639 177.584 0.029 0.000 1.171 48 A CA 1.049 53.095 52.037 0.015 0.000 0.688 48 A CB -0.950 18.059 19.000 0.015 0.000 0.781 48 A HN 0.663 nan 8.150 nan 0.000 0.479 49 T N 1.451 116.032 114.554 0.045 0.000 2.851 49 T HA 0.332 4.682 4.350 0.001 0.000 0.298 49 T C 0.127 174.881 174.700 0.089 0.000 0.977 49 T CA -0.059 62.093 62.100 0.086 0.000 1.126 49 T CB 0.861 69.832 68.868 0.171 0.000 0.916 49 T HN 0.378 nan 8.240 nan 0.000 0.529 50 K N 1.442 121.898 120.400 0.093 0.000 2.098 50 K HA 0.699 5.019 4.320 0.001 0.000 0.261 50 K C 0.407 177.099 176.600 0.153 0.000 0.987 50 K CA -0.753 55.588 56.287 0.091 0.000 0.916 50 K CB 1.532 34.070 32.500 0.064 0.000 1.039 50 K HN 0.778 nan 8.250 nan 0.000 0.455 51 G N 1.060 109.960 108.800 0.166 0.000 2.600 51 G HA2 0.593 4.553 3.960 0.001 0.000 0.293 51 G HA3 0.593 4.553 3.960 0.001 0.000 0.293 51 G C -1.885 173.138 174.900 0.206 0.000 1.408 51 G CA -0.853 44.367 45.100 0.200 0.000 0.782 51 G HN 0.481 nan 8.290 nan 0.000 0.482 52 F N -0.414 119.575 119.950 0.066 0.000 2.588 52 F HA 0.789 5.316 4.527 -0.000 0.000 0.310 52 F C -0.254 175.578 175.800 0.054 0.000 1.082 52 F CA -1.689 56.322 58.000 0.019 0.000 0.929 52 F CB 1.456 40.404 39.000 -0.087 0.000 1.254 52 F HN 0.631 nan 8.300 nan 0.000 0.455 53 V N 0.131 120.262 119.914 0.362 0.000 2.644 53 V HA 0.894 5.015 4.120 0.001 0.000 0.295 53 V C -0.246 176.060 176.094 0.353 0.000 1.053 53 V CA 0.230 62.714 62.300 0.308 0.000 0.987 53 V CB 0.882 32.908 31.823 0.338 0.000 1.006 53 V HN 1.247 nan 8.190 nan 0.000 0.472 54 T N 1.738 116.454 114.554 0.271 0.000 2.637 54 T HA 0.718 5.069 4.350 0.001 0.000 0.303 54 T C -0.609 174.242 174.700 0.252 0.000 1.288 54 T CA 0.024 62.299 62.100 0.291 0.000 1.040 54 T CB 1.399 70.501 68.868 0.389 0.000 1.644 54 T HN 1.582 nan 8.240 nan 0.000 0.480 55 A N 0.093 123.034 122.820 0.202 0.000 2.327 55 A HA 0.617 4.938 4.320 0.001 0.000 0.283 55 A C 1.469 179.098 177.584 0.076 0.000 1.127 55 A CA 0.302 52.393 52.037 0.090 0.000 0.810 55 A CB 0.287 19.203 19.000 -0.139 0.000 1.066 55 A HN 1.042 nan 8.150 nan 0.000 0.492 56 G N 0.716 109.601 108.800 0.141 0.000 2.422 56 G HA2 -0.238 3.722 3.960 0.001 0.000 0.218 56 G HA3 -0.238 3.722 3.960 0.001 0.000 0.218 56 G C 1.244 176.116 174.900 -0.047 0.000 1.146 56 G CA 1.251 46.464 45.100 0.188 0.000 0.769 56 G HN 1.039 nan 8.290 nan 0.000 0.547 57 H N -0.601 118.231 119.070 -0.397 0.000 2.521 57 H HA 0.003 4.559 4.556 0.001 0.000 0.286 57 H C 2.120 177.212 175.328 -0.393 0.000 1.034 57 H CA 1.045 56.576 56.048 -0.862 0.000 1.278 57 H CB -0.858 27.884 29.762 -1.699 0.000 1.386 57 H HN 0.298 nan 8.280 nan 0.000 0.567 58 c N 1.145 119.463 118.600 -0.470 0.000 2.422 58 c HA 0.232 4.803 4.570 0.001 0.000 0.279 58 c C 1.730 175.618 174.090 -0.336 0.000 1.305 58 c CA 0.813 56.992 56.329 -0.249 0.000 1.757 58 c CB -0.803 41.726 42.510 0.032 0.000 1.962 58 c HN 0.849 nan 8.230 nan 0.000 0.499 63 V N 2.188 122.078 119.914 -0.040 0.000 2.814 63 V HA 0.163 4.283 4.120 0.001 0.000 0.307 63 V C 0.627 176.711 176.094 -0.017 0.000 1.089 63 V CA 0.845 63.144 62.300 -0.002 0.000 1.212 63 V CB -0.877 30.943 31.823 -0.005 0.000 0.912 63 V HN 1.137 nan 8.190 nan 0.000 0.497 64 N N 1.928 120.627 118.700 -0.002 0.000 2.372 64 N HA -0.127 4.614 4.740 0.001 0.000 0.282 64 N C -0.709 174.807 175.510 0.009 0.000 1.425 64 N CA 0.523 53.567 53.050 -0.010 0.000 0.663 64 N CB -0.422 38.050 38.487 -0.025 0.000 0.903 64 N HN 0.801 nan 8.380 nan 0.000 0.495 65 T N 0.846 115.458 114.554 0.096 0.000 2.881 65 T HA 0.719 5.070 4.350 0.001 0.000 0.291 65 T C -0.210 174.603 174.700 0.189 0.000 0.990 65 T CA -0.425 61.742 62.100 0.112 0.000 0.976 65 T CB 1.691 70.594 68.868 0.059 0.000 0.970 65 T HN 0.575 nan 8.240 nan 0.000 0.438 66 A N 3.929 126.870 122.820 0.201 0.000 2.305 66 A HA 0.877 5.198 4.320 0.001 0.000 0.322 66 A C 0.106 177.817 177.584 0.212 0.000 1.187 66 A CA -0.704 51.516 52.037 0.305 0.000 0.825 66 A CB 0.877 20.012 19.000 0.224 0.000 1.164 66 A HN 0.817 nan 8.150 nan 0.000 0.498 81 G N 4.020 112.846 108.800 0.044 0.000 2.366 81 G HA2 0.040 4.000 3.960 0.001 0.000 0.299 81 G HA3 0.040 4.000 3.960 0.001 0.000 0.299 81 G C 1.104 176.021 174.900 0.028 0.000 1.020 81 G CA 0.958 46.075 45.100 0.028 0.000 1.026 81 G HN 2.039 nan 8.290 nan 0.000 0.512 82 G N -2.004 106.817 108.800 0.034 0.000 2.212 82 G HA2 0.126 4.087 3.960 0.001 0.000 0.266 82 G HA3 0.126 4.087 3.960 0.001 0.000 0.266 82 G C 0.767 175.686 174.900 0.032 0.000 0.978 82 G CA 1.422 46.540 45.100 0.030 0.000 0.632 82 G HN 2.379 nan 8.290 nan 0.000 0.537 83 A N -0.072 122.770 122.820 0.036 0.000 2.312 83 A HA 0.776 5.096 4.320 0.001 0.000 0.326 83 A C 0.427 178.039 177.584 0.045 0.000 1.172 83 A CA -0.060 51.997 52.037 0.034 0.000 0.821 83 A CB 1.635 20.652 19.000 0.028 0.000 1.166 83 A HN 1.104 nan 8.150 nan 0.000 0.493 84 V N 2.953 122.890 119.914 0.039 0.000 2.529 84 V HA 0.132 4.252 4.120 0.001 0.000 0.292 84 V C 1.354 177.470 176.094 0.037 0.000 1.028 84 V CA 1.018 63.343 62.300 0.041 0.000 1.074 84 V CB 0.874 32.714 31.823 0.028 0.000 0.958 84 V HN 1.055 nan 8.190 nan 0.000 0.481 85 V N 1.903 121.844 119.914 0.045 0.000 3.612 85 V HA 0.816 4.937 4.120 0.001 0.000 0.268 85 V C 0.654 176.748 176.094 -0.001 0.000 1.365 85 V CA 0.903 63.225 62.300 0.037 0.000 1.044 85 V CB 0.156 32.021 31.823 0.070 0.000 0.820 85 V HN 1.103 nan 8.190 nan 0.000 0.444 86 G N 0.314 109.099 108.800 -0.025 0.000 2.323 86 G HA2 0.517 4.477 3.960 0.001 0.000 0.291 86 G HA3 0.517 4.477 3.960 0.001 0.000 0.291 86 G C -0.712 174.122 174.900 -0.110 0.000 1.278 86 G CA 0.328 45.368 45.100 -0.100 0.000 0.860 86 G HN 0.990 nan 8.290 nan 0.000 0.504 87 T N -2.376 112.064 114.554 -0.190 0.000 2.864 87 T HA 0.663 5.013 4.350 0.001 0.000 0.299 87 T C -0.992 173.547 174.700 -0.268 0.000 1.166 87 T CA -0.727 61.306 62.100 -0.112 0.000 1.007 87 T CB 1.773 70.597 68.868 -0.072 0.000 1.219 87 T HN 0.592 nan 8.240 nan 0.000 0.506 88 F N 1.542 121.315 119.950 -0.296 0.000 2.541 88 F HA 0.475 5.002 4.527 -0.000 0.000 0.378 88 F C 1.522 177.037 175.800 -0.475 0.000 1.068 88 F CA -0.089 57.688 58.000 -0.372 0.000 1.199 88 F CB 0.560 39.426 39.000 -0.224 0.000 1.091 88 F HN 0.915 nan 8.300 nan 0.000 0.555 89 A N 3.325 125.698 122.820 -0.744 0.000 2.044 89 A HA 0.657 4.978 4.320 0.001 0.000 0.213 89 A C 0.766 178.039 177.584 -0.517 0.000 1.169 89 A CA 0.882 52.459 52.037 -0.766 0.000 0.724 89 A CB -0.047 18.026 19.000 -1.544 0.000 0.840 89 A HN 0.784 nan 8.150 nan 0.000 0.463 90 A N -0.860 121.645 122.820 -0.524 0.000 2.608 90 A HA 0.722 5.043 4.320 0.001 0.000 0.292 90 A C -0.714 176.839 177.584 -0.051 0.000 1.066 90 A CA -0.388 51.521 52.037 -0.213 0.000 0.676 90 A CB 1.013 19.849 19.000 -0.273 0.000 1.277 90 A HN 0.897 nan 8.150 nan 0.000 0.413 100 G N 0.385 109.078 108.800 -0.178 0.000 4.890 100 G HA2 -0.192 3.769 3.960 0.001 0.000 0.221 100 G HA3 -0.192 3.769 3.960 0.001 0.000 0.221 100 G C 0.156 175.051 174.900 -0.010 0.000 1.472 100 G CA 0.559 45.618 45.100 -0.069 0.000 0.962 100 G HN 0.878 nan 8.290 nan 0.000 0.671 101 N N 0.888 119.624 118.700 0.059 0.000 3.002 101 N HA 0.606 5.346 4.740 0.001 0.000 0.331 101 N C -1.574 174.107 175.510 0.284 0.000 1.384 101 N CA -0.114 53.017 53.050 0.134 0.000 0.780 101 N CB 1.567 40.134 38.487 0.134 0.000 1.492 101 N HN 0.355 nan 8.380 nan 0.000 0.608 102 D N 0.213 120.818 120.400 0.341 0.000 2.668 102 D HA 0.194 4.835 4.640 0.001 0.000 0.247 102 D C -1.180 175.336 176.300 0.360 0.000 1.268 102 D CA -0.325 53.974 54.000 0.498 0.000 0.842 102 D CB 0.362 41.536 40.800 0.623 0.000 1.399 102 D HN 0.554 nan 8.370 nan 0.000 0.530 103 R N 0.507 121.216 120.500 0.348 0.000 2.774 103 R HA 0.978 5.319 4.340 0.001 0.000 0.272 103 R C -1.427 175.095 176.300 0.370 0.000 1.000 103 R CA -1.181 55.124 56.100 0.343 0.000 0.906 103 R CB 1.690 32.199 30.300 0.348 0.000 1.227 103 R HN 0.091 nan 8.270 nan 0.000 0.468 104 A N 1.177 124.204 122.820 0.345 0.000 2.586 104 A HA 0.681 5.001 4.320 0.001 0.000 0.290 104 A C -2.186 175.483 177.584 0.141 0.000 1.086 104 A CA -0.766 51.416 52.037 0.241 0.000 0.665 104 A CB 1.587 20.757 19.000 0.284 0.000 1.279 104 A HN 0.842 nan 8.150 nan 0.000 0.423 105 W N 0.516 121.614 121.300 -0.337 0.000 3.127 105 W HA 0.686 5.347 4.660 0.002 0.000 0.330 105 W C -2.370 173.735 176.519 -0.689 0.000 1.187 105 W CA -1.012 56.058 57.345 -0.458 0.000 1.198 105 W CB 0.866 30.117 29.460 -0.347 0.000 1.408 105 W HN 0.566 nan 8.180 nan 0.000 0.529 106 V N 3.592 122.920 119.914 -0.977 0.000 2.417 106 V HA 0.289 4.409 4.120 0.001 0.000 0.291 106 V C 0.387 175.962 176.094 -0.866 0.000 1.024 106 V CA -0.588 60.968 62.300 -1.240 0.000 0.861 106 V CB 1.382 32.107 31.823 -1.829 0.000 0.985 106 V HN 0.536 nan 8.190 nan 0.000 0.436 107 S N 6.193 121.390 115.700 -0.838 0.000 2.499 107 S HA 0.752 5.222 4.470 0.001 0.000 0.279 107 S C -0.503 173.935 174.600 -0.270 0.000 1.219 107 S CA -0.683 57.240 58.200 -0.461 0.000 1.062 107 S CB 1.066 64.031 63.200 -0.393 0.000 0.978 107 S HN 0.490 nan 8.310 nan 0.000 0.489 108 L N 2.250 123.405 121.223 -0.113 0.000 2.358 108 L HA 0.528 4.869 4.340 0.001 0.000 0.268 108 L C 1.113 177.966 176.870 -0.027 0.000 1.032 108 L CA -0.973 53.829 54.840 -0.063 0.000 0.805 108 L CB 1.596 43.661 42.059 0.010 0.000 1.253 108 L HN 0.897 nan 8.230 nan 0.000 0.452 109 T N -2.792 111.753 114.554 -0.016 0.000 2.860 109 T HA 0.039 4.390 4.350 0.001 0.000 0.299 109 T C 1.153 175.857 174.700 0.007 0.000 1.045 109 T CA -0.158 61.938 62.100 -0.006 0.000 1.071 109 T CB 1.114 69.979 68.868 -0.004 0.000 0.985 109 T HN 0.723 nan 8.240 nan 0.000 0.537 110 S N 0.566 116.270 115.700 0.008 0.000 2.507 110 S HA 0.001 4.471 4.470 0.001 0.000 0.235 110 S C 2.123 176.729 174.600 0.011 0.000 0.988 110 S CA 0.302 58.509 58.200 0.012 0.000 0.944 110 S CB -0.855 62.351 63.200 0.010 0.000 0.762 110 S HN 1.004 nan 8.310 nan 0.000 0.526 111 A N 0.764 123.589 122.820 0.009 0.000 2.119 111 A HA 0.122 4.443 4.320 0.001 0.000 0.216 111 A C 1.212 178.803 177.584 0.011 0.000 1.152 111 A CA 0.228 52.270 52.037 0.009 0.000 0.708 111 A CB -0.240 18.765 19.000 0.008 0.000 0.805 111 A HN 0.514 nan 8.150 nan 0.000 0.460 112 Q N 0.430 120.240 119.800 0.017 0.000 2.421 112 Q HA 0.258 4.598 4.340 0.001 0.000 0.255 112 Q C -0.668 175.342 176.000 0.018 0.000 1.013 112 Q CA 0.527 56.343 55.803 0.022 0.000 0.895 112 Q CB 0.166 28.926 28.738 0.038 0.000 1.271 112 Q HN 0.194 nan 8.270 nan 0.000 0.460 113 T N 2.553 117.114 114.554 0.012 0.000 2.756 113 T HA 0.471 4.821 4.350 0.001 0.000 0.290 113 T C 0.251 174.954 174.700 0.005 0.000 0.985 113 T CA -0.550 61.551 62.100 0.003 0.000 0.955 113 T CB 0.365 69.226 68.868 -0.012 0.000 0.930 113 T HN 0.247 nan 8.240 nan 0.000 0.451 114 L N 4.438 125.669 121.223 0.013 0.000 2.326 114 L HA 0.569 4.910 4.340 0.001 0.000 0.278 114 L C -0.315 176.555 176.870 0.000 0.000 1.092 114 L CA -0.661 54.192 54.840 0.022 0.000 0.810 114 L CB 0.673 42.755 42.059 0.039 0.000 1.153 114 L HN 0.394 nan 8.230 nan 0.000 0.439 115 L N 4.519 125.739 121.223 -0.004 0.000 2.388 115 L HA 0.452 4.793 4.340 0.001 0.000 0.264 115 L C -2.142 174.730 176.870 0.003 0.000 0.998 115 L CA -1.511 53.311 54.840 -0.031 0.000 0.817 115 L CB 2.713 44.721 42.059 -0.086 0.000 1.338 115 L HN 0.384 nan 8.230 nan 0.000 0.414 116 P HA 0.226 nan 4.420 nan 0.000 0.214 116 P C -0.818 176.511 177.300 0.048 0.000 1.807 116 P CA -0.085 63.037 63.100 0.036 0.000 0.921 116 P CB 0.003 31.710 31.700 0.012 0.000 1.835 117 R N -0.636 119.898 120.500 0.057 0.000 2.774 117 R HA 0.685 5.025 4.340 0.001 0.000 0.272 117 R C -1.102 175.285 176.300 0.145 0.000 1.000 117 R CA -1.113 55.039 56.100 0.088 0.000 0.906 117 R CB 2.425 32.715 30.300 -0.016 0.000 1.227 117 R HN -0.134 nan 8.270 nan 0.000 0.468 118 V N 1.233 121.258 119.914 0.185 0.000 2.604 118 V HA 0.509 4.630 4.120 0.001 0.000 0.305 118 V C -0.078 176.096 176.094 0.133 0.000 1.043 118 V CA -0.942 61.439 62.300 0.136 0.000 0.888 118 V CB 1.808 33.722 31.823 0.153 0.000 0.995 118 V HN 0.956 nan 8.190 nan 0.000 0.429 119 A N 3.564 126.425 122.820 0.068 0.000 2.425 119 A HA 0.571 4.892 4.320 0.001 0.000 0.249 119 A C 0.863 178.336 177.584 -0.184 0.000 1.084 119 A CA 0.334 52.330 52.037 -0.068 0.000 0.781 119 A CB -0.084 18.884 19.000 -0.054 0.000 1.019 119 A HN 1.162 nan 8.150 nan 0.000 0.490 120 S N -0.618 114.699 115.700 -0.638 0.000 2.509 120 S HA -0.161 4.310 4.470 0.001 0.000 0.588 120 S C -0.278 173.671 174.600 -1.085 0.000 3.389 120 S CA 1.585 59.379 58.200 -0.676 0.000 3.588 120 S CB -0.599 62.404 63.200 -0.329 0.000 0.347 120 S HN 0.751 nan 8.310 nan 0.000 1.726 121 F N -1.249 118.628 119.950 -0.122 0.000 2.613 121 F HA 0.592 5.119 4.527 0.000 0.000 0.310 121 F C -0.178 175.560 175.800 -0.103 0.000 1.085 121 F CA -0.894 57.041 58.000 -0.109 0.000 0.945 121 F CB 1.619 40.583 39.000 -0.061 0.000 1.298 121 F HN 0.294 nan 8.300 nan 0.000 0.455 122 V N 1.211 121.196 119.914 0.119 0.000 2.398 122 V HA 0.420 4.541 4.120 0.001 0.000 0.286 122 V C -0.218 175.951 176.094 0.125 0.000 1.026 122 V CA -0.730 61.623 62.300 0.088 0.000 0.868 122 V CB 1.634 33.513 31.823 0.092 0.000 0.982 122 V HN 0.794 nan 8.190 nan 0.000 0.443 123 T N 4.421 119.030 114.554 0.093 0.000 2.832 123 T HA 0.325 4.675 4.350 0.001 0.000 0.296 123 T C 0.069 174.815 174.700 0.077 0.000 0.968 123 T CA -0.184 61.959 62.100 0.071 0.000 1.107 123 T CB 1.174 70.066 68.868 0.040 0.000 0.916 123 T HN 0.385 nan 8.240 nan 0.000 0.517 124 V N 5.483 125.445 119.914 0.081 0.000 2.488 124 V HA 0.230 4.350 4.120 0.001 0.000 0.277 124 V C 1.317 177.423 176.094 0.020 0.000 1.046 124 V CA -0.121 62.219 62.300 0.066 0.000 0.986 124 V CB 0.954 32.835 31.823 0.098 0.000 0.989 124 V HN 0.788 nan 8.190 nan 0.000 0.475 125 R N 2.739 123.241 120.500 0.003 0.000 2.344 125 R HA 0.414 4.755 4.340 0.001 0.000 0.209 125 R C 0.636 176.921 176.300 -0.026 0.000 0.886 125 R CA 0.711 56.807 56.100 -0.006 0.000 1.040 125 R CB 1.461 31.764 30.300 0.004 0.000 1.114 125 R HN 0.899 nan 8.270 nan 0.000 0.547 126 G N -0.375 108.395 108.800 -0.051 0.000 2.323 126 G HA2 0.014 3.975 3.960 0.001 0.000 0.291 126 G HA3 0.014 3.975 3.960 0.001 0.000 0.291 126 G C -1.115 173.724 174.900 -0.102 0.000 1.278 126 G CA -0.028 45.032 45.100 -0.066 0.000 0.860 126 G HN -0.019 nan 8.290 nan 0.000 0.504 127 S N -0.740 114.909 115.700 -0.085 0.000 2.740 127 S HA 0.432 4.902 4.470 0.001 0.000 0.244 127 S C 0.071 174.647 174.600 -0.041 0.000 1.101 127 S CA 0.147 58.291 58.200 -0.094 0.000 1.123 127 S CB 0.484 63.611 63.200 -0.122 0.000 1.012 127 S HN 0.743 nan 8.310 nan 0.000 0.491 128 T N 2.999 117.539 114.554 -0.023 0.000 2.853 128 T HA 0.114 4.465 4.350 0.001 0.000 0.298 128 T C 0.080 174.791 174.700 0.018 0.000 0.978 128 T CA 0.271 62.370 62.100 -0.001 0.000 1.152 128 T CB 0.538 69.409 68.868 0.005 0.000 0.914 128 T HN 0.603 nan 8.240 nan 0.000 0.539 129 E N 1.966 122.183 120.200 0.028 0.000 2.290 129 E HA 0.421 4.771 4.350 0.001 0.000 0.277 129 E C -0.001 176.637 176.600 0.063 0.000 1.035 129 E CA -0.715 55.720 56.400 0.057 0.000 0.873 129 E CB 0.487 30.218 29.700 0.052 0.000 1.029 129 E HN 0.725 nan 8.360 nan 0.000 0.419 130 A N 3.425 126.300 122.820 0.090 0.000 2.304 130 A HA 0.632 4.953 4.320 0.001 0.000 0.271 130 A C -0.112 177.521 177.584 0.081 0.000 1.091 130 A CA 0.016 52.104 52.037 0.084 0.000 0.812 130 A CB 0.995 20.058 19.000 0.105 0.000 1.056 130 A HN 0.766 nan 8.150 nan 0.000 0.489 131 A N 0.262 123.120 122.820 0.063 0.000 2.252 131 A HA 0.583 4.903 4.320 0.001 0.000 0.305 131 A C 0.171 177.787 177.584 0.054 0.000 1.097 131 A CA -0.462 51.604 52.037 0.048 0.000 0.849 131 A CB 0.041 19.062 19.000 0.035 0.000 1.142 131 A HN 1.099 nan 8.150 nan 0.000 0.499 132 V N 0.632 120.567 119.914 0.036 0.000 2.673 132 V HA 0.389 4.510 4.120 0.001 0.000 0.303 132 V C 1.596 177.714 176.094 0.041 0.000 1.046 132 V CA 1.920 64.240 62.300 0.034 0.000 1.126 132 V CB 0.137 31.968 31.823 0.013 0.000 0.934 132 V HN 1.946 nan 8.190 nan 0.000 0.487 133 G N 3.306 112.137 108.800 0.051 0.000 2.213 133 G HA2 -0.110 3.850 3.960 0.001 0.000 0.236 133 G HA3 -0.110 3.850 3.960 0.001 0.000 0.236 133 G C 0.426 175.363 174.900 0.063 0.000 0.991 133 G CA 0.200 45.330 45.100 0.051 0.000 0.629 133 G HN 1.492 nan 8.290 nan 0.000 0.517 134 A N 0.308 123.174 122.820 0.075 0.000 2.366 134 A HA 0.851 5.171 4.320 0.001 0.000 0.249 134 A C 0.896 178.537 177.584 0.095 0.000 1.084 134 A CA 0.999 53.084 52.037 0.079 0.000 0.794 134 A CB 0.544 19.597 19.000 0.088 0.000 1.034 134 A HN 2.070 nan 8.150 nan 0.000 0.491 135 A N 0.303 123.172 122.820 0.082 0.000 2.354 135 A HA 0.590 4.911 4.320 0.001 0.000 0.269 135 A C -0.104 177.537 177.584 0.095 0.000 1.109 135 A CA -0.159 51.926 52.037 0.080 0.000 0.800 135 A CB 0.538 19.573 19.000 0.057 0.000 1.045 135 A HN 2.022 nan 8.150 nan 0.000 0.489 136 V N 1.601 121.574 119.914 0.098 0.000 3.147 136 V HA 0.619 4.739 4.120 0.001 0.000 0.306 136 V C -0.860 175.202 176.094 -0.054 0.000 1.209 136 V CA -0.503 61.854 62.300 0.095 0.000 1.023 136 V CB 1.899 33.869 31.823 0.245 0.000 1.059 136 V HN 1.192 nan 8.190 nan 0.000 0.435 137 c N 3.633 122.116 118.600 -0.195 0.000 2.848 137 c HA 0.945 5.516 4.570 0.001 0.000 0.317 137 c C -0.370 173.277 174.090 -0.738 0.000 1.260 137 c CA -0.837 55.159 56.329 -0.555 0.000 1.656 137 c CB 1.899 43.918 42.510 -0.819 0.000 2.174 137 c HN 1.088 nan 8.230 nan 0.000 0.479 138 R N 0.359 120.258 120.500 -1.001 0.000 2.771 138 R HA 0.852 5.193 4.340 0.001 0.000 0.274 138 R C -1.117 174.814 176.300 -0.615 0.000 0.987 138 R CA -0.268 55.227 56.100 -1.008 0.000 0.908 138 R CB 1.616 30.831 30.300 -1.808 0.000 1.213 138 R HN 0.587 nan 8.270 nan 0.000 0.468 139 S N -0.031 115.466 115.700 -0.339 0.000 2.538 139 S HA 0.874 5.345 4.470 0.001 0.000 0.288 139 S C -0.973 173.555 174.600 -0.120 0.000 1.108 139 S CA -0.198 57.933 58.200 -0.115 0.000 0.971 139 S CB 1.716 64.945 63.200 0.048 0.000 1.041 139 S HN 0.981 nan 8.310 nan 0.000 0.483 140 G N 2.362 111.116 108.800 -0.077 0.000 2.646 140 G HA2 0.428 4.389 3.960 0.001 0.000 0.291 140 G HA3 0.428 4.389 3.960 0.001 0.000 0.291 140 G C -0.145 174.729 174.900 -0.043 0.000 1.445 140 G CA -0.778 44.288 45.100 -0.057 0.000 0.814 140 G HN 0.704 nan 8.290 nan 0.000 0.495 141 R N -0.887 119.590 120.500 -0.038 0.000 2.235 141 R HA 0.134 4.475 4.340 0.001 0.000 0.213 141 R C 1.492 177.772 176.300 -0.033 0.000 1.059 141 R CA 2.167 58.245 56.100 -0.037 0.000 0.997 141 R CB -0.770 29.505 30.300 -0.041 0.000 0.884 141 R HN 0.363 nan 8.270 nan 0.000 0.462 142 T N -0.296 114.239 114.554 -0.031 0.000 2.980 142 T HA 0.054 4.404 4.350 0.001 0.000 0.239 142 T C 0.806 175.491 174.700 -0.025 0.000 1.011 142 T CA 1.143 63.228 62.100 -0.025 0.000 1.171 142 T CB -0.083 68.774 68.868 -0.019 0.000 0.873 142 T HN 0.577 nan 8.240 nan 0.000 0.431 157 Y N 2.451 122.679 120.300 -0.121 0.000 2.353 157 Y HA 0.682 5.232 4.550 0.001 0.000 0.340 157 Y C -0.327 175.490 175.900 -0.138 0.000 0.972 157 Y CA -0.436 57.577 58.100 -0.144 0.000 1.157 157 Y CB 1.126 39.511 38.460 -0.126 0.000 1.157 157 Y HN 0.285 nan 8.280 nan 0.000 0.495 158 Q N 5.431 124.951 119.800 -0.466 0.000 2.375 158 Q HA 0.509 4.849 4.340 0.001 0.000 0.271 158 Q C -1.176 174.532 176.000 -0.486 0.000 1.074 158 Q CA -0.588 55.005 55.803 -0.350 0.000 0.808 158 Q CB 2.327 30.918 28.738 -0.245 0.000 1.327 158 Q HN 0.728 nan 8.270 nan 0.000 0.441 159 c N 0.160 118.584 118.600 -0.294 0.000 2.719 159 c HA 1.030 5.601 4.570 0.001 0.000 0.327 159 c C 0.768 174.793 174.090 -0.108 0.000 1.238 159 c CA -0.185 55.999 56.329 -0.241 0.000 1.727 159 c CB 1.776 44.192 42.510 -0.156 0.000 2.256 159 c HN 1.047 nan 8.230 nan 0.000 0.489 160 G N 0.473 109.251 108.800 -0.037 0.000 2.510 160 G HA2 0.720 4.681 3.960 0.001 0.000 0.277 160 G HA3 0.720 4.681 3.960 0.001 0.000 0.277 160 G C -0.968 173.987 174.900 0.091 0.000 1.223 160 G CA 0.414 45.538 45.100 0.041 0.000 0.887 160 G HN 0.982 nan 8.290 nan 0.000 0.485 161 T N -1.907 112.725 114.554 0.130 0.000 2.901 161 T HA 0.711 5.061 4.350 0.001 0.000 0.293 161 T C -0.438 174.375 174.700 0.188 0.000 1.084 161 T CA -0.660 61.525 62.100 0.141 0.000 1.008 161 T CB 1.696 70.619 68.868 0.092 0.000 1.170 161 T HN 0.572 nan 8.240 nan 0.000 0.509 162 I N 2.620 123.299 120.570 0.182 0.000 2.471 162 I HA 0.222 4.392 4.170 0.001 0.000 0.286 162 I C 1.637 177.807 176.117 0.088 0.000 1.079 162 I CA -0.294 61.106 61.300 0.166 0.000 1.398 162 I CB 1.459 39.560 38.000 0.169 0.000 1.403 162 I HN 1.053 nan 8.210 nan 0.000 0.530 163 T N 1.826 116.414 114.554 0.057 0.000 2.969 163 T HA 0.551 4.901 4.350 0.001 0.000 0.250 163 T C 0.349 175.046 174.700 -0.004 0.000 1.021 163 T CA 0.040 62.158 62.100 0.029 0.000 1.003 163 T CB 0.571 69.461 68.868 0.037 0.000 1.040 163 T HN 0.656 nan 8.240 nan 0.000 0.492 164 A N 0.247 123.045 122.820 -0.037 0.000 2.608 164 A HA 0.715 5.035 4.320 0.001 0.000 0.292 164 A C -1.521 175.995 177.584 -0.113 0.000 1.066 164 A CA -1.059 50.941 52.037 -0.061 0.000 0.676 164 A CB 1.422 20.386 19.000 -0.060 0.000 1.277 164 A HN 0.189 nan 8.150 nan 0.000 0.413 165 K N 0.350 120.686 120.400 -0.107 0.000 2.352 165 K HA 0.539 4.859 4.320 0.001 0.000 0.240 165 K C 0.019 176.545 176.600 -0.124 0.000 1.017 165 K CA -0.834 55.367 56.287 -0.143 0.000 0.851 165 K CB 1.597 34.035 32.500 -0.103 0.000 1.261 165 K HN 0.898 nan 8.250 nan 0.000 0.451 166 N N 0.539 119.157 118.700 -0.136 0.000 2.740 166 N HA -0.168 4.572 4.740 0.001 0.000 0.248 166 N C -1.199 174.247 175.510 -0.107 0.000 1.062 166 N CA -0.199 52.786 53.050 -0.108 0.000 0.704 166 N CB -0.445 37.995 38.487 -0.078 0.000 0.968 166 N HN 0.145 nan 8.380 nan 0.000 0.547 167 V N 1.088 120.923 119.914 -0.132 0.000 2.567 167 V HA 0.291 4.412 4.120 0.001 0.000 0.289 167 V C 0.864 176.881 176.094 -0.128 0.000 1.049 167 V CA -0.105 62.123 62.300 -0.121 0.000 0.969 167 V CB 1.758 33.502 31.823 -0.132 0.000 0.995 167 V HN 0.130 nan 8.190 nan 0.000 0.471 168 T N 4.120 118.601 114.554 -0.122 0.000 2.767 168 T HA 0.615 4.965 4.350 0.001 0.000 0.288 168 T C 0.065 174.650 174.700 -0.193 0.000 0.963 168 T CA -0.174 61.839 62.100 -0.145 0.000 1.019 168 T CB 1.257 70.053 68.868 -0.120 0.000 0.923 168 T HN 0.924 nan 8.240 nan 0.000 0.468 169 A N 3.824 126.460 122.820 -0.307 0.000 2.288 169 A HA 0.544 4.865 4.320 0.001 0.000 0.320 169 A C 0.231 177.512 177.584 -0.504 0.000 1.217 169 A CA -0.859 50.890 52.037 -0.481 0.000 0.840 169 A CB 0.384 18.843 19.000 -0.901 0.000 1.179 169 A HN 0.737 nan 8.150 nan 0.000 0.504 170 N N 2.557 121.077 118.700 -0.300 0.000 2.918 170 N HA 0.201 4.942 4.740 0.001 0.000 0.247 170 N C -1.131 174.340 175.510 -0.065 0.000 1.117 170 N CA 0.231 53.179 53.050 -0.170 0.000 1.005 170 N CB 0.131 38.569 38.487 -0.082 0.000 1.297 170 N HN 0.562 nan 8.380 nan 0.000 0.513 171 Y N 0.788 121.082 120.300 -0.010 0.000 2.299 171 Y HA 0.287 4.838 4.550 0.001 0.000 0.335 171 Y C 1.372 177.273 175.900 0.001 0.000 1.287 171 Y CA -1.323 56.785 58.100 0.015 0.000 1.424 171 Y CB 0.170 38.669 38.460 0.065 0.000 1.326 171 Y HN 0.329 nan 8.280 nan 0.000 0.567 175 G N 0.492 109.271 108.800 -0.036 0.000 2.347 175 G HA2 0.464 4.425 3.960 0.001 0.000 0.321 175 G HA3 0.464 4.425 3.960 0.001 0.000 0.321 175 G C -1.060 173.769 174.900 -0.119 0.000 1.412 175 G CA -0.451 44.596 45.100 -0.087 0.000 0.990 175 G HN 0.486 nan 8.290 nan 0.000 0.637 176 A N -0.928 121.814 122.820 -0.131 0.000 2.386 176 A HA 0.708 5.028 4.320 0.001 0.000 0.248 176 A C 0.199 177.667 177.584 -0.193 0.000 1.082 176 A CA -0.028 51.904 52.037 -0.174 0.000 0.789 176 A CB 0.976 19.898 19.000 -0.130 0.000 1.025 176 A HN 1.762 nan 8.150 nan 0.000 0.490 177 V N 3.504 123.279 119.914 -0.231 0.000 2.443 177 V HA 0.355 4.475 4.120 0.001 0.000 0.293 177 V C 0.127 176.137 176.094 -0.139 0.000 1.021 177 V CA -0.557 61.658 62.300 -0.142 0.000 0.848 177 V CB 1.225 33.029 31.823 -0.032 0.000 0.998 177 V HN 0.985 nan 8.190 nan 0.000 0.424 178 R N 2.603 123.050 120.500 -0.088 0.000 2.596 178 R HA 0.628 4.969 4.340 0.001 0.000 0.267 178 R C 1.077 177.335 176.300 -0.069 0.000 1.026 178 R CA -0.094 55.955 56.100 -0.084 0.000 1.087 178 R CB 1.180 31.441 30.300 -0.066 0.000 1.132 178 R HN 1.026 nan 8.270 nan 0.000 0.531 179 G N 1.050 109.801 108.800 -0.082 0.000 2.176 179 G HA2 -0.258 3.703 3.960 0.001 0.000 0.252 179 G HA3 -0.258 3.703 3.960 0.001 0.000 0.252 179 G C 0.023 174.851 174.900 -0.121 0.000 1.024 179 G CA 0.035 45.083 45.100 -0.086 0.000 0.755 179 G HN 0.337 nan 8.290 nan 0.000 0.507 180 L N -0.021 121.112 121.223 -0.150 0.000 2.421 180 L HA 0.578 4.918 4.340 0.001 0.000 0.263 180 L C 0.886 177.537 176.870 -0.365 0.000 1.122 180 L CA -0.515 54.186 54.840 -0.232 0.000 0.804 180 L CB 1.081 43.035 42.059 -0.175 0.000 1.150 180 L HN 0.118 nan 8.230 nan 0.000 0.457 181 T N 0.957 115.101 114.554 -0.682 0.000 2.867 181 T HA 0.265 4.615 4.350 0.001 0.000 0.282 181 T C -0.454 173.770 174.700 -0.793 0.000 1.000 181 T CA -0.454 61.151 62.100 -0.826 0.000 1.042 181 T CB 1.566 69.666 68.868 -1.280 0.000 0.973 181 T HN 0.482 nan 8.240 nan 0.000 0.465 182 Q N 1.389 120.938 119.800 -0.417 0.000 2.282 182 Q HA 0.649 4.990 4.340 0.001 0.000 0.260 182 Q C -0.465 175.488 176.000 -0.078 0.000 0.964 182 Q CA -0.732 54.937 55.803 -0.223 0.000 0.880 182 Q CB 1.215 29.886 28.738 -0.111 0.000 1.286 182 Q HN 0.866 nan 8.270 nan 0.000 0.445 183 G N 2.209 111.048 108.800 0.066 0.000 2.658 183 G HA2 0.472 4.433 3.960 0.001 0.000 0.292 183 G HA3 0.472 4.433 3.960 0.001 0.000 0.292 183 G C -1.264 173.811 174.900 0.291 0.000 1.320 183 G CA -0.793 44.481 45.100 0.290 0.000 0.933 183 G HN 0.804 nan 8.290 nan 0.000 0.476 191 c N 0.678 119.272 118.600 -0.010 0.000 2.480 191 c HA 0.793 5.363 4.570 0.001 0.000 0.344 191 c C 0.699 174.786 174.090 -0.005 0.000 1.380 191 c CA -0.856 55.484 56.329 0.019 0.000 2.386 191 c CB -0.121 42.395 42.510 0.009 0.000 2.210 191 c HN 0.897 nan 8.230 nan 0.000 0.640 192 R N 0.931 121.438 120.500 0.012 0.000 2.370 192 R HA 0.433 4.774 4.340 0.001 0.000 0.309 192 R C 1.292 177.590 176.300 -0.005 0.000 1.059 192 R CA 1.184 57.285 56.100 0.003 0.000 0.981 192 R CB 0.240 30.535 30.300 -0.008 0.000 0.972 192 R HN 1.346 nan 8.270 nan 0.000 0.437 193 G N 2.618 111.417 108.800 -0.002 0.000 2.253 193 G HA2 -0.215 3.745 3.960 0.001 0.000 0.209 193 G HA3 -0.215 3.745 3.960 0.001 0.000 0.209 193 G C 0.509 175.399 174.900 -0.016 0.000 0.997 193 G CA -0.068 45.017 45.100 -0.026 0.000 0.640 193 G HN 0.596 nan 8.290 nan 0.000 0.496 194 D N 1.371 121.780 120.400 0.015 0.000 2.347 194 D HA 0.165 4.806 4.640 0.001 0.000 0.215 194 D C 1.432 177.778 176.300 0.076 0.000 0.976 194 D CA 0.841 54.859 54.000 0.030 0.000 0.884 194 D CB -0.001 40.821 40.800 0.037 0.000 0.915 194 D HN 0.386 nan 8.370 nan 0.000 0.526 195 S N -0.630 115.127 115.700 0.095 0.000 2.558 195 S HA 0.279 4.749 4.470 0.001 0.000 0.293 195 S C 1.601 176.254 174.600 0.088 0.000 1.292 195 S CA 0.737 59.015 58.200 0.131 0.000 1.063 195 S CB 0.941 64.222 63.200 0.134 0.000 0.831 195 S HN 0.465 nan 8.310 nan 0.000 0.499 196 G N 2.173 111.056 108.800 0.139 0.000 2.253 196 G HA2 -0.201 3.759 3.960 0.001 0.000 0.251 196 G HA3 -0.201 3.759 3.960 0.001 0.000 0.251 196 G C 0.449 175.432 174.900 0.138 0.000 0.998 196 G CA -0.030 45.172 45.100 0.170 0.000 0.621 196 G HN 1.143 nan 8.290 nan 0.000 0.524 197 G N 0.319 109.180 108.800 0.102 0.000 2.606 197 G HA2 0.516 4.477 3.960 0.001 0.000 0.252 197 G HA3 0.516 4.477 3.960 0.001 0.000 0.252 197 G C 0.514 175.393 174.900 -0.035 0.000 1.206 197 G CA 0.772 45.867 45.100 -0.009 0.000 0.861 197 G HN 1.048 nan 8.290 nan 0.000 0.561 198 S N -0.569 114.982 115.700 -0.249 0.000 2.562 198 S HA 0.191 4.662 4.470 0.001 0.000 0.281 198 S C -1.054 173.517 174.600 -0.047 0.000 1.333 198 S CA 0.131 58.120 58.200 -0.351 0.000 1.052 198 S CB 0.643 63.550 63.200 -0.489 0.000 0.884 198 S HN 0.464 nan 8.310 nan 0.000 0.506 199 W N 2.093 123.370 121.300 -0.039 0.000 2.532 199 W HA 0.751 5.412 4.660 0.001 0.000 0.321 199 W C -0.200 176.314 176.519 -0.009 0.000 1.037 199 W CA -0.505 56.719 57.345 -0.201 0.000 1.220 199 W CB 0.937 29.983 29.460 -0.691 0.000 1.361 199 W HN 0.528 nan 8.180 nan 0.000 0.468 200 I N 2.513 123.171 120.570 0.145 0.000 2.918 200 I HA 0.460 4.630 4.170 0.001 0.000 0.301 200 I C 0.134 176.315 176.117 0.106 0.000 1.312 200 I CA -0.648 60.754 61.300 0.171 0.000 1.007 200 I CB 1.978 40.137 38.000 0.265 0.000 1.281 200 I HN 0.384 nan 8.210 nan 0.000 0.440 201 T N 1.051 115.665 114.554 0.100 0.000 2.849 201 T HA 0.218 4.569 4.350 0.001 0.000 0.284 201 T C 1.150 175.911 174.700 0.103 0.000 1.004 201 T CA 0.061 62.214 62.100 0.088 0.000 1.021 201 T CB 1.356 70.270 68.868 0.077 0.000 1.013 201 T HN 0.704 nan 8.240 nan 0.000 0.527 202 S N 0.143 115.903 115.700 0.099 0.000 2.474 202 S HA 0.199 4.670 4.470 0.001 0.000 0.235 202 S C 1.190 175.838 174.600 0.080 0.000 0.997 202 S CA -0.039 58.226 58.200 0.109 0.000 0.949 202 S CB -0.777 62.485 63.200 0.103 0.000 0.766 202 S HN 1.107 nan 8.310 nan 0.000 0.517 208 Q N 1.398 121.218 119.800 0.032 0.000 2.349 208 Q HA 0.602 4.943 4.340 0.001 0.000 0.254 208 Q C 0.365 176.355 176.000 -0.018 0.000 0.980 208 Q CA -0.198 55.603 55.803 -0.004 0.000 0.924 208 Q CB 1.580 30.326 28.738 0.012 0.000 1.209 208 Q HN 0.427 nan 8.270 nan 0.000 0.445 209 A N 3.365 126.106 122.820 -0.133 0.000 2.492 209 A HA 0.069 4.390 4.320 0.001 0.000 0.254 209 A C 0.863 178.361 177.584 -0.142 0.000 1.091 209 A CA 0.012 51.884 52.037 -0.275 0.000 0.768 209 A CB 0.347 18.784 19.000 -0.938 0.000 1.028 209 A HN 0.599 nan 8.150 nan 0.000 0.498 210 Q N 1.527 121.334 119.800 0.013 0.000 2.394 210 Q HA 0.295 4.635 4.340 0.001 0.000 0.218 210 Q C 0.930 176.996 176.000 0.110 0.000 0.907 210 Q CA 1.178 57.003 55.803 0.037 0.000 0.919 210 Q CB 0.656 29.355 28.738 -0.065 0.000 1.051 210 Q HN 1.156 nan 8.270 nan 0.000 0.538 211 G N -0.031 108.866 108.800 0.161 0.000 2.327 211 G HA2 0.338 4.298 3.960 0.001 0.000 0.291 211 G HA3 0.338 4.298 3.960 0.001 0.000 0.291 211 G C -1.633 173.502 174.900 0.391 0.000 1.290 211 G CA -0.242 45.046 45.100 0.314 0.000 0.857 211 G HN 0.148 nan 8.290 nan 0.000 0.520 212 V N -2.663 117.476 119.914 0.376 0.000 2.680 212 V HA 0.843 4.964 4.120 0.001 0.000 0.309 212 V C 0.352 176.671 176.094 0.375 0.000 1.052 212 V CA -0.931 61.587 62.300 0.364 0.000 0.908 212 V CB 1.623 33.630 31.823 0.307 0.000 1.001 212 V HN 1.259 nan 8.190 nan 0.000 0.431 213 M N 3.815 123.695 119.600 0.468 0.000 2.284 213 M HA 0.237 4.717 4.480 0.001 0.000 0.351 213 M C 1.022 177.544 176.300 0.370 0.000 1.443 213 M CA 1.366 56.974 55.300 0.514 0.000 1.031 213 M CB 0.883 33.777 32.600 0.489 0.000 1.893 213 M HN 1.097 nan 8.290 nan 0.000 0.456 214 S N 2.740 118.658 115.700 0.363 0.000 2.694 214 S HA 0.712 5.183 4.470 0.001 0.000 0.225 214 S C 0.485 175.297 174.600 0.353 0.000 1.012 214 S CA 0.395 58.839 58.200 0.406 0.000 0.896 214 S CB 0.025 63.468 63.200 0.404 0.000 0.838 214 S HN 0.992 nan 8.310 nan 0.000 0.604 215 G N -1.689 107.312 108.800 0.335 0.000 2.428 215 G HA2 0.494 4.455 3.960 0.001 0.000 0.305 215 G HA3 0.494 4.455 3.960 0.001 0.000 0.305 215 G C 0.227 175.289 174.900 0.270 0.000 1.260 215 G CA 0.005 45.252 45.100 0.244 0.000 0.853 215 G HN 1.228 nan 8.290 nan 0.000 0.480 216 G N -1.774 107.173 108.800 0.245 0.000 4.172 216 G HA2 0.298 4.259 3.960 0.001 0.000 0.204 216 G HA3 0.298 4.259 3.960 0.001 0.000 0.204 216 G C 1.493 176.476 174.900 0.138 0.000 1.256 216 G CA 1.125 46.339 45.100 0.190 0.000 0.886 216 G HN 1.971 nan 8.290 nan 0.000 0.344 217 G N 1.190 109.993 108.800 0.006 0.000 2.615 217 G HA2 0.288 4.248 3.960 0.001 0.000 0.213 217 G HA3 0.288 4.248 3.960 0.001 0.000 0.213 217 G C 0.506 175.413 174.900 0.011 0.000 1.135 217 G CA 1.642 46.745 45.100 0.005 0.000 0.772 217 G HN 1.148 nan 8.290 nan 0.000 0.542 218 N N -1.881 116.828 118.700 0.015 0.000 3.204 218 N HA 0.340 5.080 4.740 0.001 0.000 0.285 218 N C -0.219 175.308 175.510 0.028 0.000 1.536 218 N CA -0.657 52.407 53.050 0.022 0.000 0.832 218 N CB 0.453 38.948 38.487 0.013 0.000 1.645 218 N HN -0.080 nan 8.380 nan 0.000 0.586 219 N N -1.670 117.051 118.700 0.036 0.000 2.238 219 N HA 0.159 4.900 4.740 0.001 0.000 0.235 219 N C -1.093 174.435 175.510 0.031 0.000 1.209 219 N CA -0.430 52.644 53.050 0.040 0.000 0.879 219 N CB -0.475 38.046 38.487 0.057 0.000 1.136 219 N HN 0.493 nan 8.380 nan 0.000 0.517 220 c N 1.113 119.725 118.600 0.020 0.000 2.492 220 c HA 0.673 5.244 4.570 0.001 0.000 0.362 220 c C 1.496 175.592 174.090 0.011 0.000 1.207 220 c CA -0.121 56.215 56.329 0.011 0.000 1.626 220 c CB -1.263 41.248 42.510 0.001 0.000 2.239 220 c HN 0.645 nan 8.230 nan 0.000 0.547 221 A N 2.476 125.313 122.820 0.029 0.000 1.977 221 A HA 0.093 4.413 4.320 0.001 0.000 0.197 221 A C 2.056 179.665 177.584 0.041 0.000 1.554 221 A CA 0.658 52.718 52.037 0.038 0.000 1.037 221 A CB -0.678 18.343 19.000 0.036 0.000 1.083 221 A HN 0.759 nan 8.150 nan 0.000 0.471 222 S N 0.289 116.009 115.700 0.033 0.000 2.419 222 S HA -0.213 4.257 4.470 0.001 0.000 0.235 222 S C 1.467 176.085 174.600 0.031 0.000 1.019 222 S CA 1.617 59.835 58.200 0.031 0.000 0.982 222 S CB -0.386 62.828 63.200 0.024 0.000 0.789 222 S HN 0.621 nan 8.310 nan 0.000 0.490 223 Q N 0.146 119.965 119.800 0.032 0.000 2.282 223 Q HA 0.266 4.607 4.340 0.001 0.000 0.206 223 Q C -0.005 176.020 176.000 0.041 0.000 0.878 223 Q CA -0.186 55.636 55.803 0.032 0.000 0.944 223 Q CB 0.448 29.202 28.738 0.027 0.000 1.100 223 Q HN 0.491 nan 8.270 nan 0.000 0.509 224 R N 0.503 121.034 120.500 0.052 0.000 2.410 224 R HA 0.334 4.675 4.340 0.001 0.000 0.288 224 R C -0.374 175.972 176.300 0.078 0.000 1.051 224 R CA -0.095 56.047 56.100 0.069 0.000 1.021 224 R CB 1.444 31.793 30.300 0.081 0.000 1.032 224 R HN -0.139 nan 8.270 nan 0.000 0.481 225 S N 1.247 116.997 115.700 0.084 0.000 2.667 225 S HA 0.293 4.764 4.470 0.001 0.000 0.304 225 S C -1.081 173.592 174.600 0.122 0.000 1.135 225 S CA -0.537 57.711 58.200 0.080 0.000 1.125 225 S CB 0.783 64.015 63.200 0.053 0.000 0.996 225 S HN 0.510 nan 8.310 nan 0.000 0.474 226 S N 5.420 121.220 115.700 0.168 0.000 2.566 226 S HA 0.544 5.014 4.470 0.001 0.000 0.324 226 S C -0.657 174.038 174.600 0.160 0.000 1.081 226 S CA -0.621 57.741 58.200 0.270 0.000 1.105 226 S CB 0.658 64.137 63.200 0.465 0.000 0.981 226 S HN 0.713 nan 8.310 nan 0.000 0.464 227 L N 4.497 125.789 121.223 0.116 0.000 2.317 227 L HA 0.736 5.076 4.340 0.001 0.000 0.281 227 L C -0.630 176.217 176.870 -0.038 0.000 1.024 227 L CA -0.913 53.896 54.840 -0.052 0.000 0.810 227 L CB 0.845 42.904 42.059 0.001 0.000 1.240 227 L HN 0.654 nan 8.230 nan 0.000 0.427 228 F N -0.464 119.268 119.950 -0.362 0.000 2.576 228 F HA 0.697 5.225 4.527 0.001 0.000 0.313 228 F C -0.376 175.331 175.800 -0.156 0.000 1.078 228 F CA -1.323 56.454 58.000 -0.373 0.000 0.921 228 F CB 1.333 39.731 39.000 -1.002 0.000 1.232 228 F HN 0.362 nan 8.300 nan 0.000 0.459 229 E N 2.376 122.712 120.200 0.227 0.000 2.259 229 E HA 0.318 4.668 4.350 0.001 0.000 0.281 229 E C -0.562 176.209 176.600 0.285 0.000 1.027 229 E CA -0.335 56.174 56.400 0.183 0.000 0.838 229 E CB 0.734 30.572 29.700 0.231 0.000 1.066 229 E HN 0.665 nan 8.360 nan 0.000 0.401 230 R N 3.461 124.065 120.500 0.173 0.000 2.623 230 R HA 0.022 4.362 4.340 0.001 0.000 0.271 230 R C 0.872 177.289 176.300 0.195 0.000 1.043 230 R CA -0.256 55.973 56.100 0.215 0.000 1.083 230 R CB 0.371 30.725 30.300 0.090 0.000 0.974 230 R HN 0.607 nan 8.270 nan 0.000 0.436 231 L N 3.270 124.604 121.223 0.185 0.000 2.179 231 L HA -0.107 4.233 4.340 0.001 0.000 0.208 231 L C 1.844 178.754 176.870 0.068 0.000 1.096 231 L CA 1.634 56.554 54.840 0.135 0.000 0.779 231 L CB -0.298 41.796 42.059 0.058 0.000 0.922 231 L HN 0.622 nan 8.230 nan 0.000 0.443 232 Q N 0.328 120.154 119.800 0.042 0.000 2.062 232 Q HA -0.200 4.140 4.340 0.001 0.000 0.209 232 Q C -0.473 175.528 176.000 0.000 0.000 0.996 232 Q CA 2.586 58.395 55.803 0.010 0.000 0.859 232 Q CB -1.413 27.328 28.738 0.006 0.000 0.920 232 Q HN 0.474 nan 8.270 nan 0.000 0.415 233 P HA -0.141 nan 4.420 nan 0.000 0.218 233 P C 0.633 177.905 177.300 -0.047 0.000 1.149 233 P CA 1.202 64.288 63.100 -0.023 0.000 0.817 233 P CB -0.177 31.515 31.700 -0.013 0.000 0.785 234 I N 1.247 121.825 120.570 0.012 0.000 3.518 234 I HA -0.107 4.064 4.170 0.001 0.000 0.305 234 I C 1.857 177.980 176.117 0.009 0.000 1.204 234 I CA 0.514 61.834 61.300 0.033 0.000 1.211 234 I CB -1.239 36.875 38.000 0.190 0.000 1.018 234 I HN 0.016 nan 8.210 nan 0.000 0.500 235 S N 0.597 116.255 115.700 -0.069 0.000 2.836 235 S HA -0.502 3.968 4.470 0.001 0.000 0.365 235 S C 1.822 176.350 174.600 -0.120 0.000 1.509 235 S CA 2.457 60.610 58.200 -0.078 0.000 1.072 235 S CB -0.868 62.296 63.200 -0.060 0.000 1.037 235 S HN 0.745 nan 8.310 nan 0.000 0.461 236 Q N -0.013 119.662 119.800 -0.208 0.000 2.096 236 Q HA -0.137 4.203 4.340 0.001 0.000 0.204 236 Q C 1.270 177.066 176.000 -0.339 0.000 0.982 236 Q CA 1.971 57.562 55.803 -0.353 0.000 0.850 236 Q CB -0.140 28.215 28.738 -0.639 0.000 0.901 236 Q HN 0.906 nan 8.270 nan 0.000 0.422 237 Y N -1.316 118.949 120.300 -0.058 0.000 2.507 237 Y HA 0.362 4.912 4.550 0.002 0.000 0.254 237 Y C 1.036 176.801 175.900 -0.226 0.000 1.171 237 Y CA 0.067 58.088 58.100 -0.132 0.000 1.238 237 Y CB 0.817 39.118 38.460 -0.263 0.000 1.148 237 Y HN 0.232 nan 8.280 nan 0.000 0.525 238 G N 1.114 109.882 108.800 -0.053 0.000 2.246 238 G HA2 -0.273 3.688 3.960 0.001 0.000 0.273 238 G HA3 -0.273 3.688 3.960 0.001 0.000 0.273 238 G C -0.250 174.559 174.900 -0.151 0.000 1.055 238 G CA 0.040 45.088 45.100 -0.086 0.000 0.851 238 G HN 0.290 nan 8.290 nan 0.000 0.500 239 L N 0.033 121.153 121.223 -0.172 0.000 2.360 239 L HA 0.708 5.049 4.340 0.001 0.000 0.271 239 L C 0.507 177.305 176.870 -0.120 0.000 1.057 239 L CA -0.783 53.930 54.840 -0.211 0.000 0.803 239 L CB 1.931 43.837 42.059 -0.256 0.000 1.207 239 L HN 0.130 nan 8.230 nan 0.000 0.445 240 S N 2.029 117.665 115.700 -0.106 0.000 2.473 240 S HA 0.474 4.944 4.470 0.001 0.000 0.307 240 S C -0.558 174.014 174.600 -0.047 0.000 1.094 240 S CA -0.562 57.598 58.200 -0.066 0.000 1.070 240 S CB 1.759 64.926 63.200 -0.054 0.000 1.019 240 S HN 0.303 nan 8.310 nan 0.000 0.480 241 L N 3.912 125.108 121.223 -0.044 0.000 2.426 241 L HA 0.320 4.661 4.340 0.001 0.000 0.271 241 L C -0.482 176.381 176.870 -0.012 0.000 1.169 241 L CA 0.229 55.051 54.840 -0.030 0.000 0.836 241 L CB 0.613 42.622 42.059 -0.083 0.000 1.112 241 L HN 0.450 nan 8.230 nan 0.000 0.465 242 V N 4.312 124.237 119.914 0.019 0.000 2.488 242 V HA 0.415 4.536 4.120 0.001 0.000 0.277 242 V C 0.493 176.597 176.094 0.016 0.000 1.046 242 V CA -0.015 62.296 62.300 0.019 0.000 0.986 242 V CB 0.751 32.597 31.823 0.039 0.000 0.989 242 V HN 0.991 nan 8.190 nan 0.000 0.475 243 T N 2.136 116.691 114.554 0.001 0.000 2.916 243 T HA 0.910 5.261 4.350 0.001 0.000 0.292 243 T C -0.102 174.597 174.700 -0.002 0.000 1.064 243 T CA -0.243 61.857 62.100 -0.001 0.000 1.011 243 T CB 2.227 71.087 68.868 -0.013 0.000 1.152 243 T HN 0.910 nan 8.240 nan 0.000 0.510 244 G N 0.000 108.799 108.800 -0.001 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 244 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925