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 1p02_1_A 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 0.000 175.496 175.510 -0.023 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 15 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 16 I N 2.277 122.832 120.570 -0.025 0.000 2.301 16 I HA 0.411 4.581 4.170 0.001 0.000 0.292 16 I C 0.032 176.116 176.117 -0.057 0.000 1.046 16 I CA -0.557 60.711 61.300 -0.054 0.000 1.282 16 I CB 0.532 38.526 38.000 -0.009 0.000 1.409 16 I HN 0.162 nan 8.210 nan 0.000 0.484 17 V N 4.885 124.755 119.914 -0.073 0.000 2.680 17 V HA 0.611 4.731 4.120 0.001 0.000 0.309 17 V C 0.722 176.760 176.094 -0.092 0.000 1.052 17 V CA -0.900 61.381 62.300 -0.031 0.000 0.908 17 V CB 2.143 34.000 31.823 0.056 0.000 1.001 17 V HN 0.877 nan 8.190 nan 0.000 0.431 18 G N 1.709 110.457 108.800 -0.087 0.000 2.380 18 G HA2 0.512 4.473 3.960 0.001 0.000 0.242 18 G HA3 0.512 4.473 3.960 0.001 0.000 0.242 18 G C 0.426 175.243 174.900 -0.139 0.000 1.298 18 G CA 0.862 45.836 45.100 -0.210 0.000 0.878 18 G HN 1.716 nan 8.290 nan 0.000 0.542 30 E N 2.116 122.313 120.200 -0.005 0.000 2.349 30 E HA 0.522 4.873 4.350 0.001 0.000 0.265 30 E C -1.802 174.851 176.600 0.089 0.000 1.064 30 E CA -0.397 56.004 56.400 0.001 0.000 0.886 30 E CB 1.200 30.888 29.700 -0.021 0.000 1.036 30 E HN 0.574 nan 8.360 nan 0.000 0.413 31 Y N -0.205 120.083 120.300 -0.021 0.000 2.571 31 Y HA 0.535 5.085 4.550 -0.000 0.000 0.341 31 Y C -1.159 174.775 175.900 0.057 0.000 1.076 31 Y CA -1.061 57.054 58.100 0.025 0.000 1.029 31 Y CB 1.021 39.518 38.460 0.061 0.000 1.308 31 Y HN 0.424 nan 8.280 nan 0.000 0.461 32 S N 1.873 117.615 115.700 0.070 0.000 2.621 32 S HA 0.841 5.312 4.470 0.001 0.000 0.302 32 S C -1.242 173.423 174.600 0.109 0.000 1.093 32 S CA -0.694 57.490 58.200 -0.027 0.000 1.017 32 S CB 1.785 64.988 63.200 0.006 0.000 1.077 32 S HN 0.590 nan 8.310 nan 0.000 0.517 33 I N 2.059 122.651 120.570 0.037 0.000 2.389 33 I HA 0.429 4.600 4.170 0.001 0.000 0.288 33 I C -0.236 175.894 176.117 0.022 0.000 0.999 33 I CA -0.320 61.036 61.300 0.092 0.000 1.129 33 I CB 1.029 39.037 38.000 0.013 0.000 1.288 33 I HN 0.696 nan 8.210 nan 0.000 0.444 34 N N 4.761 123.483 118.700 0.037 0.000 2.716 34 N HA -0.250 4.491 4.740 0.001 0.000 0.250 34 N C -0.055 175.458 175.510 0.004 0.000 1.033 34 N CA 0.780 53.836 53.050 0.009 0.000 0.727 34 N CB -1.162 37.312 38.487 -0.022 0.000 0.950 34 N HN 0.811 nan 8.380 nan 0.000 0.541 40 S N 0.487 116.151 115.700 -0.061 0.000 2.584 40 S HA 0.592 5.063 4.470 0.001 0.000 0.270 40 S C -0.328 174.198 174.600 -0.124 0.000 1.346 40 S CA 0.158 58.308 58.200 -0.084 0.000 1.018 40 S CB 0.287 63.429 63.200 -0.096 0.000 0.899 40 S HN 0.416 nan 8.310 nan 0.000 0.542 41 L N 1.414 122.548 121.223 -0.147 0.000 2.346 41 L HA 0.632 4.973 4.340 0.001 0.000 0.274 41 L C -0.441 176.261 176.870 -0.280 0.000 1.007 41 L CA -0.637 54.074 54.840 -0.216 0.000 0.818 41 L CB 1.639 43.615 42.059 -0.138 0.000 1.284 41 L HN 0.650 nan 8.230 nan 0.000 0.424 42 c N -0.024 118.274 118.600 -0.503 0.000 3.336 42 c HA 0.703 5.274 4.570 0.001 0.000 0.352 42 c C -0.155 173.759 174.090 -0.294 0.000 1.567 42 c CA -0.421 55.668 56.329 -0.399 0.000 1.328 42 c CB 2.643 44.922 42.510 -0.386 0.000 1.922 42 c HN 0.835 nan 8.230 nan 0.000 0.439 43 S N 0.018 115.710 115.700 -0.014 0.000 2.568 43 S HA 0.634 5.105 4.470 0.001 0.000 0.302 43 S C -0.800 173.921 174.600 0.201 0.000 1.082 43 S CA -0.456 57.788 58.200 0.074 0.000 1.009 43 S CB 1.561 64.764 63.200 0.006 0.000 1.069 43 S HN 0.501 nan 8.310 nan 0.000 0.500 44 V N 2.585 122.479 119.914 -0.034 0.000 2.614 44 V HA 0.334 4.455 4.120 0.001 0.000 0.291 44 V C 1.390 177.331 176.094 -0.255 0.000 1.049 44 V CA 0.445 62.514 62.300 -0.385 0.000 1.038 44 V CB 1.017 32.420 31.823 -0.700 0.000 0.980 44 V HN 1.116 nan 8.190 nan 0.000 0.481 45 G N 3.551 112.247 108.800 -0.172 0.000 2.655 45 G HA2 0.170 4.131 3.960 0.001 0.000 0.217 45 G HA3 0.170 4.131 3.960 0.001 0.000 0.217 45 G C -0.255 174.144 174.900 -0.834 0.000 1.279 45 G CA 0.337 45.227 45.100 -0.350 0.000 0.870 45 G HN 0.462 nan 8.290 nan 0.000 0.560 46 F N -0.223 119.797 119.950 0.118 0.000 2.591 46 F HA 0.555 5.083 4.527 0.001 0.000 0.309 46 F C 0.270 176.146 175.800 0.128 0.000 1.098 46 F CA -0.906 57.151 58.000 0.096 0.000 0.937 46 F CB 2.040 41.094 39.000 0.091 0.000 1.250 46 F HN 0.006 nan 8.300 nan 0.000 0.447 47 S N 0.714 116.577 115.700 0.272 0.000 2.596 47 S HA 0.317 4.788 4.470 0.001 0.000 0.260 47 S C 1.287 175.998 174.600 0.185 0.000 1.336 47 S CA 0.103 58.425 58.200 0.204 0.000 0.993 47 S CB 0.971 64.247 63.200 0.127 0.000 0.923 47 S HN 0.820 nan 8.310 nan 0.000 0.567 48 A N 1.121 123.945 122.820 0.006 0.000 2.245 48 A HA -0.035 4.286 4.320 0.001 0.000 0.217 48 A C 1.020 178.620 177.584 0.026 0.000 1.171 48 A CA 1.067 53.112 52.037 0.013 0.000 0.688 48 A CB -0.953 18.056 19.000 0.015 0.000 0.781 48 A HN 0.663 nan 8.150 nan 0.000 0.479 49 T N 1.340 115.919 114.554 0.041 0.000 2.869 49 T HA 0.355 4.706 4.350 0.001 0.000 0.295 49 T C 0.083 174.832 174.700 0.083 0.000 0.987 49 T CA -0.151 61.998 62.100 0.082 0.000 1.109 49 T CB 0.988 69.957 68.868 0.169 0.000 0.932 49 T HN 0.369 nan 8.240 nan 0.000 0.518 50 K N 1.361 121.816 120.400 0.091 0.000 2.098 50 K HA 0.705 5.025 4.320 0.001 0.000 0.261 50 K C 0.375 177.069 176.600 0.157 0.000 0.987 50 K CA -0.776 55.565 56.287 0.091 0.000 0.916 50 K CB 1.599 34.138 32.500 0.065 0.000 1.039 50 K HN 0.785 nan 8.250 nan 0.000 0.455 51 G N 1.102 110.002 108.800 0.167 0.000 2.600 51 G HA2 0.612 4.572 3.960 0.001 0.000 0.293 51 G HA3 0.612 4.572 3.960 0.001 0.000 0.293 51 G C -1.875 173.150 174.900 0.208 0.000 1.408 51 G CA -0.858 44.364 45.100 0.203 0.000 0.782 51 G HN 0.491 nan 8.290 nan 0.000 0.482 52 F N -0.541 119.454 119.950 0.075 0.000 2.588 52 F HA 0.779 5.306 4.527 -0.000 0.000 0.310 52 F C -0.277 175.556 175.800 0.055 0.000 1.082 52 F CA -1.638 56.374 58.000 0.021 0.000 0.929 52 F CB 1.453 40.404 39.000 -0.081 0.000 1.254 52 F HN 0.620 nan 8.300 nan 0.000 0.455 53 V N 0.044 120.189 119.914 0.385 0.000 2.644 53 V HA 0.902 5.023 4.120 0.001 0.000 0.295 53 V C -0.253 176.060 176.094 0.364 0.000 1.053 53 V CA 0.185 62.678 62.300 0.320 0.000 0.987 53 V CB 0.909 32.939 31.823 0.346 0.000 1.006 53 V HN 1.238 nan 8.190 nan 0.000 0.472 54 T N 1.658 116.379 114.554 0.279 0.000 2.637 54 T HA 0.711 5.062 4.350 0.001 0.000 0.303 54 T C -0.566 174.284 174.700 0.251 0.000 1.288 54 T CA 0.033 62.309 62.100 0.293 0.000 1.040 54 T CB 1.411 70.511 68.868 0.386 0.000 1.644 54 T HN 1.581 nan 8.240 nan 0.000 0.480 55 A N 0.081 123.018 122.820 0.195 0.000 2.354 55 A HA 0.603 4.924 4.320 0.001 0.000 0.269 55 A C 1.488 179.123 177.584 0.086 0.000 1.109 55 A CA 0.329 52.422 52.037 0.092 0.000 0.800 55 A CB 0.176 19.103 19.000 -0.122 0.000 1.045 55 A HN 1.051 nan 8.150 nan 0.000 0.489 56 G N 0.557 109.455 108.800 0.163 0.000 2.422 56 G HA2 -0.216 3.745 3.960 0.001 0.000 0.218 56 G HA3 -0.216 3.745 3.960 0.001 0.000 0.218 56 G C 1.211 176.091 174.900 -0.035 0.000 1.140 56 G CA 1.192 46.413 45.100 0.202 0.000 0.775 56 G HN 1.038 nan 8.290 nan 0.000 0.545 57 H N -0.714 118.133 119.070 -0.371 0.000 2.546 57 H HA 0.026 4.583 4.556 0.001 0.000 0.277 57 H C 1.956 177.059 175.328 -0.376 0.000 1.004 57 H CA 0.988 56.523 56.048 -0.856 0.000 1.231 57 H CB -0.814 27.990 29.762 -1.596 0.000 1.382 57 H HN 0.289 nan 8.280 nan 0.000 0.580 58 c N 1.085 119.407 118.600 -0.465 0.000 2.446 58 c HA 0.302 4.873 4.570 0.001 0.000 0.279 58 c C 1.700 175.592 174.090 -0.331 0.000 1.366 58 c CA 0.676 56.853 56.329 -0.254 0.000 1.763 58 c CB -0.708 41.830 42.510 0.047 0.000 1.929 58 c HN 0.837 nan 8.230 nan 0.000 0.509 63 V N 2.138 122.027 119.914 -0.041 0.000 2.814 63 V HA 0.197 4.318 4.120 0.001 0.000 0.307 63 V C 0.509 176.592 176.094 -0.018 0.000 1.089 63 V CA 0.675 62.974 62.300 -0.002 0.000 1.212 63 V CB -0.726 31.096 31.823 -0.003 0.000 0.912 63 V HN 1.122 nan 8.190 nan 0.000 0.497 64 N N 1.831 120.528 118.700 -0.006 0.000 2.372 64 N HA -0.125 4.615 4.740 0.001 0.000 0.282 64 N C -0.706 174.807 175.510 0.005 0.000 1.425 64 N CA 0.495 53.537 53.050 -0.013 0.000 0.663 64 N CB -0.546 37.926 38.487 -0.025 0.000 0.903 64 N HN 0.784 nan 8.380 nan 0.000 0.495 65 T N 0.633 115.240 114.554 0.088 0.000 2.881 65 T HA 0.755 5.106 4.350 0.001 0.000 0.290 65 T C -0.196 174.614 174.700 0.184 0.000 1.000 65 T CA -0.421 61.743 62.100 0.107 0.000 0.978 65 T CB 1.802 70.704 68.868 0.058 0.000 0.997 65 T HN 0.585 nan 8.240 nan 0.000 0.443 66 A N 3.685 126.619 122.820 0.190 0.000 2.305 66 A HA 0.868 5.189 4.320 0.001 0.000 0.322 66 A C 0.083 177.792 177.584 0.210 0.000 1.187 66 A CA -0.697 51.517 52.037 0.294 0.000 0.825 66 A CB 0.856 19.957 19.000 0.169 0.000 1.164 66 A HN 0.817 nan 8.150 nan 0.000 0.498 81 G N 4.073 112.901 108.800 0.047 0.000 2.366 81 G HA2 0.037 3.997 3.960 0.001 0.000 0.299 81 G HA3 0.037 3.997 3.960 0.001 0.000 0.299 81 G C 1.094 176.012 174.900 0.029 0.000 1.020 81 G CA 0.901 46.019 45.100 0.030 0.000 1.026 81 G HN 2.020 nan 8.290 nan 0.000 0.512 82 G N -1.977 106.844 108.800 0.035 0.000 2.189 82 G HA2 0.123 4.083 3.960 0.001 0.000 0.267 82 G HA3 0.123 4.083 3.960 0.001 0.000 0.267 82 G C 0.746 175.666 174.900 0.034 0.000 0.975 82 G CA 1.457 46.576 45.100 0.031 0.000 0.644 82 G HN 2.393 nan 8.290 nan 0.000 0.537 83 A N -0.190 122.653 122.820 0.038 0.000 2.324 83 A HA 0.776 5.097 4.320 0.001 0.000 0.330 83 A C 0.394 178.006 177.584 0.046 0.000 1.165 83 A CA -0.114 51.944 52.037 0.035 0.000 0.813 83 A CB 1.691 20.709 19.000 0.029 0.000 1.197 83 A HN 1.089 nan 8.150 nan 0.000 0.484 84 V N 3.080 123.018 119.914 0.039 0.000 2.529 84 V HA 0.122 4.243 4.120 0.001 0.000 0.292 84 V C 1.381 177.497 176.094 0.037 0.000 1.028 84 V CA 1.015 63.340 62.300 0.042 0.000 1.074 84 V CB 0.845 32.685 31.823 0.028 0.000 0.958 84 V HN 1.049 nan 8.190 nan 0.000 0.481 85 V N 1.960 121.901 119.914 0.045 0.000 3.572 85 V HA 0.813 4.934 4.120 0.001 0.000 0.260 85 V C 0.680 176.773 176.094 -0.003 0.000 1.324 85 V CA 0.942 63.264 62.300 0.037 0.000 1.068 85 V CB 0.154 32.020 31.823 0.071 0.000 0.837 85 V HN 1.101 nan 8.190 nan 0.000 0.450 86 G N 0.330 109.114 108.800 -0.026 0.000 2.336 86 G HA2 0.512 4.473 3.960 0.001 0.000 0.286 86 G HA3 0.512 4.473 3.960 0.001 0.000 0.286 86 G C -0.713 174.121 174.900 -0.109 0.000 1.269 86 G CA 0.309 45.350 45.100 -0.098 0.000 0.873 86 G HN 0.983 nan 8.290 nan 0.000 0.494 87 T N -2.304 112.134 114.554 -0.194 0.000 2.883 87 T HA 0.663 5.014 4.350 0.001 0.000 0.301 87 T C -0.968 173.558 174.700 -0.289 0.000 1.158 87 T CA -0.715 61.312 62.100 -0.122 0.000 1.007 87 T CB 1.810 70.631 68.868 -0.079 0.000 1.186 87 T HN 0.579 nan 8.240 nan 0.000 0.499 88 F N 1.472 121.242 119.950 -0.299 0.000 2.543 88 F HA 0.475 5.002 4.527 -0.000 0.000 0.375 88 F C 1.501 177.016 175.800 -0.476 0.000 1.075 88 F CA -0.038 57.734 58.000 -0.379 0.000 1.225 88 F CB 0.650 39.513 39.000 -0.228 0.000 1.099 88 F HN 0.918 nan 8.300 nan 0.000 0.561 89 A N 3.211 125.593 122.820 -0.731 0.000 2.063 89 A HA 0.688 5.009 4.320 0.001 0.000 0.211 89 A C 0.652 177.937 177.584 -0.499 0.000 1.177 89 A CA 0.824 52.401 52.037 -0.767 0.000 0.759 89 A CB -0.030 18.059 19.000 -1.519 0.000 0.857 89 A HN 0.830 nan 8.150 nan 0.000 0.468 90 A N -0.781 121.750 122.820 -0.482 0.000 2.599 90 A HA 0.695 5.015 4.320 0.001 0.000 0.294 90 A C -0.769 176.794 177.584 -0.034 0.000 1.055 90 A CA -0.421 51.507 52.037 -0.183 0.000 0.683 90 A CB 0.910 19.766 19.000 -0.239 0.000 1.278 90 A HN 0.874 nan 8.150 nan 0.000 0.412 100 G N 0.339 109.043 108.800 -0.160 0.000 4.365 100 G HA2 -0.193 3.768 3.960 0.001 0.000 0.214 100 G HA3 -0.193 3.768 3.960 0.001 0.000 0.214 100 G C 0.162 175.059 174.900 -0.005 0.000 1.450 100 G CA 0.551 45.613 45.100 -0.063 0.000 0.937 100 G HN 0.882 nan 8.290 nan 0.000 0.625 101 N N 0.940 119.676 118.700 0.060 0.000 2.906 101 N HA 0.603 5.343 4.740 0.001 0.000 0.327 101 N C -1.588 174.091 175.510 0.283 0.000 1.344 101 N CA -0.152 52.980 53.050 0.135 0.000 0.823 101 N CB 1.549 40.116 38.487 0.134 0.000 1.351 101 N HN 0.331 nan 8.380 nan 0.000 0.604 102 D N 0.215 120.819 120.400 0.340 0.000 2.527 102 D HA 0.198 4.839 4.640 0.001 0.000 0.242 102 D C -1.174 175.342 176.300 0.360 0.000 1.285 102 D CA -0.339 53.957 54.000 0.492 0.000 0.886 102 D CB 0.419 41.574 40.800 0.590 0.000 1.402 102 D HN 0.567 nan 8.370 nan 0.000 0.528 103 R N 0.695 121.404 120.500 0.350 0.000 2.739 103 R HA 0.970 5.310 4.340 0.001 0.000 0.271 103 R C -1.545 174.974 176.300 0.364 0.000 1.010 103 R CA -1.171 55.135 56.100 0.343 0.000 0.897 103 R CB 1.619 32.132 30.300 0.355 0.000 1.236 103 R HN 0.111 nan 8.270 nan 0.000 0.466 104 A N 1.341 124.359 122.820 0.332 0.000 2.601 104 A HA 0.663 4.983 4.320 0.001 0.000 0.291 104 A C -2.194 175.457 177.584 0.112 0.000 1.075 104 A CA -0.776 51.392 52.037 0.218 0.000 0.671 104 A CB 1.599 20.770 19.000 0.285 0.000 1.277 104 A HN 0.832 nan 8.150 nan 0.000 0.417 105 W N 0.774 121.856 121.300 -0.364 0.000 3.022 105 W HA 0.688 5.350 4.660 0.002 0.000 0.335 105 W C -2.318 173.787 176.519 -0.690 0.000 1.133 105 W CA -1.040 56.025 57.345 -0.467 0.000 1.219 105 W CB 0.890 30.133 29.460 -0.362 0.000 1.409 105 W HN 0.549 nan 8.180 nan 0.000 0.507 106 V N 3.714 123.026 119.914 -1.003 0.000 2.398 106 V HA 0.277 4.398 4.120 0.001 0.000 0.286 106 V C 0.390 175.937 176.094 -0.911 0.000 1.026 106 V CA -0.540 61.003 62.300 -1.262 0.000 0.868 106 V CB 1.398 32.144 31.823 -1.795 0.000 0.982 106 V HN 0.538 nan 8.190 nan 0.000 0.443 107 S N 6.249 121.428 115.700 -0.867 0.000 2.537 107 S HA 0.754 5.225 4.470 0.001 0.000 0.275 107 S C -0.476 173.964 174.600 -0.267 0.000 1.272 107 S CA -0.694 57.229 58.200 -0.463 0.000 1.050 107 S CB 1.085 64.062 63.200 -0.371 0.000 0.961 107 S HN 0.475 nan 8.310 nan 0.000 0.496 108 L N 2.158 123.318 121.223 -0.105 0.000 2.358 108 L HA 0.537 4.877 4.340 0.001 0.000 0.268 108 L C 1.149 178.004 176.870 -0.025 0.000 1.032 108 L CA -0.963 53.840 54.840 -0.061 0.000 0.805 108 L CB 1.398 43.462 42.059 0.008 0.000 1.253 108 L HN 0.877 nan 8.230 nan 0.000 0.452 109 T N -2.832 111.713 114.554 -0.015 0.000 2.828 109 T HA 0.094 4.444 4.350 0.001 0.000 0.290 109 T C 1.020 175.725 174.700 0.009 0.000 1.019 109 T CA -0.588 61.510 62.100 -0.004 0.000 1.031 109 T CB 1.151 70.017 68.868 -0.003 0.000 1.001 109 T HN 0.527 nan 8.240 nan 0.000 0.531 110 S N 0.772 116.478 115.700 0.009 0.000 2.447 110 S HA 0.025 4.495 4.470 0.001 0.000 0.233 110 S C 2.251 176.858 174.600 0.012 0.000 1.006 110 S CA 0.681 58.888 58.200 0.013 0.000 0.957 110 S CB -0.734 62.471 63.200 0.009 0.000 0.773 110 S HN 0.898 nan 8.310 nan 0.000 0.507 111 A N 0.848 123.674 122.820 0.010 0.000 2.209 111 A HA 0.056 4.376 4.320 0.001 0.000 0.212 111 A C 0.960 178.551 177.584 0.012 0.000 1.158 111 A CA 0.392 52.435 52.037 0.010 0.000 0.742 111 A CB -0.024 18.982 19.000 0.009 0.000 0.790 111 A HN 0.322 nan 8.150 nan 0.000 0.472 112 Q N 0.220 120.030 119.800 0.018 0.000 2.354 112 Q HA 0.309 4.649 4.340 0.001 0.000 0.244 112 Q C -0.727 175.284 176.000 0.019 0.000 0.969 112 Q CA 0.388 56.205 55.803 0.023 0.000 0.885 112 Q CB 0.425 29.186 28.738 0.039 0.000 1.241 112 Q HN 0.168 nan 8.270 nan 0.000 0.461 113 T N 2.459 117.021 114.554 0.013 0.000 2.788 113 T HA 0.442 4.793 4.350 0.001 0.000 0.296 113 T C 0.247 174.950 174.700 0.005 0.000 1.009 113 T CA -0.536 61.566 62.100 0.003 0.000 0.949 113 T CB 0.314 69.175 68.868 -0.012 0.000 0.946 113 T HN 0.244 nan 8.240 nan 0.000 0.453 114 L N 4.664 125.895 121.223 0.013 0.000 2.331 114 L HA 0.527 4.867 4.340 0.001 0.000 0.278 114 L C -0.275 176.596 176.870 0.001 0.000 1.106 114 L CA -0.505 54.349 54.840 0.023 0.000 0.824 114 L CB 0.572 42.654 42.059 0.038 0.000 1.142 114 L HN 0.404 nan 8.230 nan 0.000 0.443 115 L N 5.020 126.241 121.223 -0.004 0.000 2.370 115 L HA 0.455 4.795 4.340 0.001 0.000 0.266 115 L C -2.111 174.761 176.870 0.004 0.000 1.002 115 L CA -1.566 53.255 54.840 -0.031 0.000 0.818 115 L CB 2.698 44.705 42.059 -0.085 0.000 1.325 115 L HN 0.384 nan 8.230 nan 0.000 0.418 116 P HA 0.220 nan 4.420 nan 0.000 0.220 116 P C -0.825 176.505 177.300 0.051 0.000 1.778 116 P CA -0.056 63.068 63.100 0.040 0.000 0.912 116 P CB -0.019 31.690 31.700 0.016 0.000 1.861 117 R N -0.622 119.912 120.500 0.057 0.000 2.774 117 R HA 0.671 5.012 4.340 0.001 0.000 0.272 117 R C -1.126 175.256 176.300 0.136 0.000 1.000 117 R CA -1.104 55.047 56.100 0.086 0.000 0.906 117 R CB 2.423 32.707 30.300 -0.027 0.000 1.227 117 R HN -0.133 nan 8.270 nan 0.000 0.468 118 V N 1.328 121.349 119.914 0.178 0.000 2.604 118 V HA 0.515 4.636 4.120 0.001 0.000 0.305 118 V C -0.046 176.127 176.094 0.133 0.000 1.043 118 V CA -0.911 61.466 62.300 0.129 0.000 0.888 118 V CB 1.779 33.687 31.823 0.142 0.000 0.995 118 V HN 0.956 nan 8.190 nan 0.000 0.429 119 A N 3.498 126.359 122.820 0.068 0.000 2.425 119 A HA 0.560 4.881 4.320 0.001 0.000 0.249 119 A C 0.812 178.288 177.584 -0.180 0.000 1.084 119 A CA 0.704 52.700 52.037 -0.069 0.000 0.781 119 A CB 0.231 19.200 19.000 -0.052 0.000 1.019 119 A HN 1.242 nan 8.150 nan 0.000 0.490 120 S N -0.563 114.772 115.700 -0.608 0.000 2.509 120 S HA -0.159 4.312 4.470 0.001 0.000 0.588 120 S C -0.311 173.681 174.600 -1.014 0.000 3.389 120 S CA 1.538 59.352 58.200 -0.643 0.000 3.588 120 S CB -0.589 62.409 63.200 -0.337 0.000 0.347 120 S HN 0.904 nan 8.310 nan 0.000 1.726 121 F N -0.987 118.889 119.950 -0.123 0.000 2.613 121 F HA 0.592 5.119 4.527 0.000 0.000 0.310 121 F C -0.163 175.576 175.800 -0.103 0.000 1.085 121 F CA -0.852 57.083 58.000 -0.109 0.000 0.945 121 F CB 1.774 40.738 39.000 -0.061 0.000 1.298 121 F HN 0.313 nan 8.300 nan 0.000 0.455 122 V N 1.151 121.136 119.914 0.118 0.000 2.459 122 V HA 0.430 4.551 4.120 0.001 0.000 0.295 122 V C -0.276 175.893 176.094 0.126 0.000 1.029 122 V CA -0.774 61.577 62.300 0.085 0.000 0.874 122 V CB 1.718 33.592 31.823 0.085 0.000 0.985 122 V HN 0.802 nan 8.190 nan 0.000 0.438 123 T N 4.397 119.008 114.554 0.095 0.000 2.851 123 T HA 0.320 4.671 4.350 0.001 0.000 0.298 123 T C 0.058 174.807 174.700 0.082 0.000 0.977 123 T CA -0.197 61.947 62.100 0.074 0.000 1.126 123 T CB 1.070 69.963 68.868 0.042 0.000 0.916 123 T HN 0.391 nan 8.240 nan 0.000 0.529 124 V N 5.598 125.565 119.914 0.087 0.000 2.455 124 V HA 0.241 4.361 4.120 0.001 0.000 0.273 124 V C 1.294 177.404 176.094 0.027 0.000 1.045 124 V CA -0.253 62.093 62.300 0.077 0.000 0.976 124 V CB 0.887 32.775 31.823 0.108 0.000 0.993 124 V HN 0.790 nan 8.190 nan 0.000 0.475 125 R N 2.868 123.374 120.500 0.010 0.000 2.373 125 R HA 0.424 4.765 4.340 0.001 0.000 0.221 125 R C 0.670 176.957 176.300 -0.022 0.000 0.893 125 R CA 0.682 56.781 56.100 -0.002 0.000 1.049 125 R CB 1.414 31.718 30.300 0.006 0.000 1.119 125 R HN 0.891 nan 8.270 nan 0.000 0.535 126 G N -0.324 108.449 108.800 -0.046 0.000 2.323 126 G HA2 0.024 3.985 3.960 0.001 0.000 0.291 126 G HA3 0.024 3.985 3.960 0.001 0.000 0.291 126 G C -1.132 173.708 174.900 -0.099 0.000 1.278 126 G CA -0.056 45.007 45.100 -0.062 0.000 0.860 126 G HN -0.019 nan 8.290 nan 0.000 0.504 127 S N -0.716 114.933 115.700 -0.086 0.000 2.740 127 S HA 0.436 4.906 4.470 0.001 0.000 0.244 127 S C 0.053 174.628 174.600 -0.042 0.000 1.101 127 S CA 0.133 58.276 58.200 -0.095 0.000 1.123 127 S CB 0.446 63.571 63.200 -0.125 0.000 1.012 127 S HN 0.754 nan 8.310 nan 0.000 0.491 128 T N 2.883 117.423 114.554 -0.023 0.000 2.853 128 T HA 0.126 4.477 4.350 0.001 0.000 0.298 128 T C 0.058 174.768 174.700 0.017 0.000 0.978 128 T CA 0.214 62.314 62.100 -0.001 0.000 1.152 128 T CB 0.570 69.441 68.868 0.006 0.000 0.914 128 T HN 0.601 nan 8.240 nan 0.000 0.539 129 E N 1.928 122.144 120.200 0.027 0.000 2.290 129 E HA 0.425 4.775 4.350 0.001 0.000 0.277 129 E C -0.017 176.620 176.600 0.061 0.000 1.035 129 E CA -0.722 55.712 56.400 0.055 0.000 0.873 129 E CB 0.508 30.239 29.700 0.052 0.000 1.029 129 E HN 0.733 nan 8.360 nan 0.000 0.419 130 A N 3.397 126.269 122.820 0.086 0.000 2.304 130 A HA 0.609 4.929 4.320 0.001 0.000 0.271 130 A C -0.091 177.542 177.584 0.083 0.000 1.091 130 A CA 0.033 52.120 52.037 0.084 0.000 0.812 130 A CB 0.983 20.047 19.000 0.107 0.000 1.056 130 A HN 0.759 nan 8.150 nan 0.000 0.489 131 A N 0.593 123.451 122.820 0.064 0.000 2.242 131 A HA 0.587 4.908 4.320 0.001 0.000 0.304 131 A C 0.210 177.828 177.584 0.057 0.000 1.100 131 A CA -0.470 51.597 52.037 0.051 0.000 0.860 131 A CB 0.045 19.067 19.000 0.037 0.000 1.168 131 A HN 1.101 nan 8.150 nan 0.000 0.503 132 V N 0.567 120.504 119.914 0.039 0.000 2.694 132 V HA 0.383 4.504 4.120 0.001 0.000 0.306 132 V C 1.594 177.715 176.094 0.045 0.000 1.054 132 V CA 2.043 64.366 62.300 0.038 0.000 1.161 132 V CB 0.189 32.022 31.823 0.017 0.000 0.916 132 V HN 1.934 nan 8.190 nan 0.000 0.490 133 G N 3.378 112.211 108.800 0.055 0.000 2.232 133 G HA2 -0.109 3.852 3.960 0.001 0.000 0.226 133 G HA3 -0.109 3.852 3.960 0.001 0.000 0.226 133 G C 0.461 175.400 174.900 0.064 0.000 0.996 133 G CA 0.168 45.300 45.100 0.053 0.000 0.626 133 G HN 1.509 nan 8.290 nan 0.000 0.509 134 A N 0.512 123.378 122.820 0.076 0.000 2.386 134 A HA 0.812 5.133 4.320 0.001 0.000 0.248 134 A C 0.920 178.562 177.584 0.097 0.000 1.082 134 A CA 1.112 53.197 52.037 0.081 0.000 0.789 134 A CB 0.453 19.507 19.000 0.089 0.000 1.025 134 A HN 2.095 nan 8.150 nan 0.000 0.490 135 A N 0.571 123.440 122.820 0.082 0.000 2.340 135 A HA 0.602 4.923 4.320 0.001 0.000 0.268 135 A C -0.084 177.555 177.584 0.092 0.000 1.100 135 A CA -0.171 51.914 52.037 0.079 0.000 0.803 135 A CB 0.595 19.629 19.000 0.057 0.000 1.043 135 A HN 2.007 nan 8.150 nan 0.000 0.488 136 V N 1.358 121.326 119.914 0.089 0.000 3.178 136 V HA 0.598 4.718 4.120 0.001 0.000 0.302 136 V C -0.843 175.205 176.094 -0.077 0.000 1.262 136 V CA -0.475 61.872 62.300 0.077 0.000 1.030 136 V CB 1.920 33.879 31.823 0.227 0.000 1.074 136 V HN 1.210 nan 8.190 nan 0.000 0.438 137 c N 3.074 121.549 118.600 -0.209 0.000 2.913 137 c HA 0.964 5.535 4.570 0.001 0.000 0.322 137 c C -0.425 173.224 174.090 -0.736 0.000 1.292 137 c CA -0.807 55.188 56.329 -0.558 0.000 1.649 137 c CB 2.020 44.084 42.510 -0.744 0.000 2.139 137 c HN 1.089 nan 8.230 nan 0.000 0.475 138 R N 0.266 120.172 120.500 -0.989 0.000 2.740 138 R HA 0.830 5.171 4.340 0.001 0.000 0.273 138 R C -1.196 174.728 176.300 -0.626 0.000 0.998 138 R CA -0.248 55.256 56.100 -0.994 0.000 0.900 138 R CB 1.593 30.809 30.300 -1.806 0.000 1.223 138 R HN 0.588 nan 8.270 nan 0.000 0.466 139 S N 0.031 115.522 115.700 -0.349 0.000 2.538 139 S HA 0.891 5.361 4.470 0.001 0.000 0.288 139 S C -0.957 173.572 174.600 -0.119 0.000 1.108 139 S CA -0.137 57.983 58.200 -0.134 0.000 0.971 139 S CB 1.718 64.932 63.200 0.024 0.000 1.041 139 S HN 1.008 nan 8.310 nan 0.000 0.483 140 G N 2.342 111.094 108.800 -0.079 0.000 2.601 140 G HA2 0.418 4.378 3.960 0.001 0.000 0.291 140 G HA3 0.418 4.378 3.960 0.001 0.000 0.291 140 G C -0.174 174.700 174.900 -0.042 0.000 1.456 140 G CA -0.741 44.325 45.100 -0.056 0.000 0.804 140 G HN 0.716 nan 8.290 nan 0.000 0.499 141 R N -0.929 119.549 120.500 -0.037 0.000 2.285 141 R HA 0.133 4.473 4.340 0.001 0.000 0.213 141 R C 1.407 177.687 176.300 -0.032 0.000 1.068 141 R CA 2.208 58.286 56.100 -0.036 0.000 1.004 141 R CB -0.681 29.595 30.300 -0.040 0.000 0.873 141 R HN 0.356 nan 8.270 nan 0.000 0.467 142 T N -0.538 113.999 114.554 -0.029 0.000 3.044 142 T HA 0.069 4.420 4.350 0.001 0.000 0.237 142 T C 0.758 175.443 174.700 -0.025 0.000 1.001 142 T CA 1.034 63.120 62.100 -0.024 0.000 1.160 142 T CB -0.003 68.855 68.868 -0.017 0.000 0.889 142 T HN 0.566 nan 8.240 nan 0.000 0.442 157 Y N 2.488 122.715 120.300 -0.121 0.000 2.404 157 Y HA 0.640 5.190 4.550 0.001 0.000 0.344 157 Y C -0.192 175.624 175.900 -0.141 0.000 0.970 157 Y CA -0.381 57.633 58.100 -0.144 0.000 1.180 157 Y CB 0.863 39.247 38.460 -0.126 0.000 1.138 157 Y HN 0.258 nan 8.280 nan 0.000 0.510 158 Q N 5.347 124.861 119.800 -0.477 0.000 2.365 158 Q HA 0.517 4.858 4.340 0.001 0.000 0.269 158 Q C -1.065 174.641 176.000 -0.489 0.000 1.061 158 Q CA -0.574 55.015 55.803 -0.356 0.000 0.816 158 Q CB 2.345 30.933 28.738 -0.249 0.000 1.325 158 Q HN 0.719 nan 8.270 nan 0.000 0.446 159 c N -0.028 118.397 118.600 -0.291 0.000 2.913 159 c HA 1.027 5.597 4.570 0.001 0.000 0.322 159 c C 0.766 174.787 174.090 -0.114 0.000 1.292 159 c CA -0.147 56.033 56.329 -0.249 0.000 1.649 159 c CB 1.898 44.320 42.510 -0.147 0.000 2.139 159 c HN 1.053 nan 8.230 nan 0.000 0.475 160 G N 0.339 109.113 108.800 -0.044 0.000 2.474 160 G HA2 0.670 4.631 3.960 0.001 0.000 0.234 160 G HA3 0.670 4.631 3.960 0.001 0.000 0.234 160 G C -0.932 174.019 174.900 0.086 0.000 1.204 160 G CA 0.499 45.620 45.100 0.034 0.000 0.939 160 G HN 1.067 nan 8.290 nan 0.000 0.491 161 T N -1.789 112.843 114.554 0.130 0.000 2.896 161 T HA 0.709 5.060 4.350 0.001 0.000 0.297 161 T C -0.494 174.322 174.700 0.193 0.000 1.108 161 T CA -0.640 61.547 62.100 0.144 0.000 1.004 161 T CB 1.652 70.576 68.868 0.093 0.000 1.159 161 T HN 0.597 nan 8.240 nan 0.000 0.499 162 I N 2.865 123.546 120.570 0.185 0.000 2.471 162 I HA 0.221 4.391 4.170 0.001 0.000 0.286 162 I C 1.635 177.809 176.117 0.095 0.000 1.079 162 I CA -0.290 61.115 61.300 0.175 0.000 1.398 162 I CB 1.524 39.633 38.000 0.181 0.000 1.403 162 I HN 1.041 nan 8.210 nan 0.000 0.530 163 T N 1.801 116.394 114.554 0.064 0.000 2.971 163 T HA 0.571 4.922 4.350 0.001 0.000 0.252 163 T C 0.317 175.018 174.700 0.000 0.000 1.022 163 T CA 0.001 62.122 62.100 0.034 0.000 0.980 163 T CB 0.568 69.460 68.868 0.040 0.000 1.044 163 T HN 0.674 nan 8.240 nan 0.000 0.501 164 A N 0.318 123.119 122.820 -0.031 0.000 2.597 164 A HA 0.686 5.007 4.320 0.001 0.000 0.292 164 A C -1.624 175.894 177.584 -0.110 0.000 1.057 164 A CA -1.088 50.914 52.037 -0.057 0.000 0.674 164 A CB 1.284 20.251 19.000 -0.055 0.000 1.278 164 A HN 0.177 nan 8.150 nan 0.000 0.416 165 K N 0.389 120.727 120.400 -0.105 0.000 2.400 165 K HA 0.571 4.891 4.320 0.001 0.000 0.246 165 K C 0.038 176.567 176.600 -0.119 0.000 0.995 165 K CA -0.813 55.390 56.287 -0.140 0.000 0.840 165 K CB 1.686 34.127 32.500 -0.099 0.000 1.293 165 K HN 0.894 nan 8.250 nan 0.000 0.445 166 N N 0.432 119.052 118.700 -0.133 0.000 2.754 166 N HA -0.165 4.575 4.740 0.001 0.000 0.248 166 N C -1.123 174.324 175.510 -0.106 0.000 1.093 166 N CA -0.197 52.790 53.050 -0.105 0.000 0.699 166 N CB -0.434 38.008 38.487 -0.075 0.000 1.016 166 N HN 0.144 nan 8.380 nan 0.000 0.552 167 V N 0.991 120.826 119.914 -0.132 0.000 2.607 167 V HA 0.271 4.392 4.120 0.001 0.000 0.289 167 V C 0.912 176.929 176.094 -0.128 0.000 1.053 167 V CA 0.016 62.243 62.300 -0.121 0.000 0.996 167 V CB 1.739 33.483 31.823 -0.131 0.000 0.995 167 V HN 0.113 nan 8.190 nan 0.000 0.476 168 T N 4.058 118.539 114.554 -0.121 0.000 2.767 168 T HA 0.615 4.966 4.350 0.001 0.000 0.288 168 T C 0.041 174.627 174.700 -0.190 0.000 0.963 168 T CA -0.163 61.850 62.100 -0.143 0.000 1.019 168 T CB 1.243 70.040 68.868 -0.118 0.000 0.923 168 T HN 0.925 nan 8.240 nan 0.000 0.468 169 A N 3.852 126.490 122.820 -0.303 0.000 2.304 169 A HA 0.569 4.889 4.320 0.001 0.000 0.323 169 A C 0.167 177.457 177.584 -0.491 0.000 1.195 169 A CA -0.859 50.896 52.037 -0.470 0.000 0.826 169 A CB 0.420 18.878 19.000 -0.902 0.000 1.184 169 A HN 0.736 nan 8.150 nan 0.000 0.496 170 N N 2.623 121.146 118.700 -0.295 0.000 2.918 170 N HA 0.210 4.951 4.740 0.001 0.000 0.247 170 N C -0.998 174.485 175.510 -0.044 0.000 1.117 170 N CA 0.346 53.301 53.050 -0.159 0.000 1.005 170 N CB 0.146 38.587 38.487 -0.076 0.000 1.297 170 N HN 0.689 nan 8.380 nan 0.000 0.513 171 Y N 0.338 120.639 120.300 0.002 0.000 2.298 171 Y HA 0.318 4.869 4.550 0.002 0.000 0.329 171 Y C 1.494 177.401 175.900 0.012 0.000 1.293 171 Y CA -1.192 56.925 58.100 0.027 0.000 1.388 171 Y CB 0.718 39.231 38.460 0.088 0.000 1.309 171 Y HN 0.325 nan 8.280 nan 0.000 0.544 175 G N 0.483 109.264 108.800 -0.032 0.000 2.353 175 G HA2 0.474 4.434 3.960 0.001 0.000 0.308 175 G HA3 0.474 4.434 3.960 0.001 0.000 0.308 175 G C -1.120 173.717 174.900 -0.105 0.000 1.418 175 G CA -0.451 44.599 45.100 -0.083 0.000 0.966 175 G HN 0.470 nan 8.290 nan 0.000 0.638 176 A N -0.824 121.926 122.820 -0.118 0.000 2.386 176 A HA 0.671 4.992 4.320 0.001 0.000 0.248 176 A C 0.249 177.730 177.584 -0.171 0.000 1.082 176 A CA 0.001 51.944 52.037 -0.155 0.000 0.789 176 A CB 0.833 19.762 19.000 -0.119 0.000 1.025 176 A HN 1.734 nan 8.150 nan 0.000 0.490 177 V N 3.897 123.684 119.914 -0.211 0.000 2.407 177 V HA 0.386 4.506 4.120 0.001 0.000 0.291 177 V C 0.262 176.278 176.094 -0.130 0.000 1.018 177 V CA -0.558 61.667 62.300 -0.126 0.000 0.842 177 V CB 1.128 32.948 31.823 -0.004 0.000 0.996 177 V HN 0.986 nan 8.190 nan 0.000 0.426 178 R N 2.440 122.891 120.500 -0.081 0.000 2.691 178 R HA 0.638 4.979 4.340 0.001 0.000 0.259 178 R C 1.095 177.354 176.300 -0.069 0.000 1.048 178 R CA -0.110 55.941 56.100 -0.082 0.000 1.086 178 R CB 1.361 31.622 30.300 -0.064 0.000 1.166 178 R HN 1.019 nan 8.270 nan 0.000 0.526 179 G N 0.871 109.622 108.800 -0.081 0.000 2.179 179 G HA2 -0.262 3.699 3.960 0.001 0.000 0.257 179 G HA3 -0.262 3.699 3.960 0.001 0.000 0.257 179 G C 0.053 174.880 174.900 -0.121 0.000 1.010 179 G CA 0.120 45.169 45.100 -0.085 0.000 0.736 179 G HN 0.319 nan 8.290 nan 0.000 0.513 180 L N 0.167 121.300 121.223 -0.149 0.000 2.453 180 L HA 0.526 4.867 4.340 0.001 0.000 0.261 180 L C 0.936 177.585 176.870 -0.368 0.000 1.179 180 L CA -0.308 54.392 54.840 -0.234 0.000 0.813 180 L CB 0.968 42.919 42.059 -0.180 0.000 1.110 180 L HN 0.121 nan 8.230 nan 0.000 0.466 181 T N 1.173 115.316 114.554 -0.685 0.000 2.867 181 T HA 0.271 4.622 4.350 0.001 0.000 0.282 181 T C -0.488 173.728 174.700 -0.808 0.000 1.000 181 T CA -0.465 61.150 62.100 -0.808 0.000 1.042 181 T CB 1.578 69.681 68.868 -1.274 0.000 0.973 181 T HN 0.492 nan 8.240 nan 0.000 0.465 182 Q N 1.337 120.879 119.800 -0.430 0.000 2.293 182 Q HA 0.642 4.983 4.340 0.001 0.000 0.261 182 Q C -0.446 175.508 176.000 -0.077 0.000 0.960 182 Q CA -0.734 54.929 55.803 -0.234 0.000 0.882 182 Q CB 1.206 29.875 28.738 -0.114 0.000 1.275 182 Q HN 0.864 nan 8.270 nan 0.000 0.445 183 G N 2.303 111.135 108.800 0.054 0.000 2.685 183 G HA2 0.485 4.445 3.960 0.001 0.000 0.298 183 G HA3 0.485 4.445 3.960 0.001 0.000 0.298 183 G C -1.131 173.949 174.900 0.300 0.000 1.277 183 G CA -0.746 44.538 45.100 0.306 0.000 0.986 183 G HN 0.802 nan 8.290 nan 0.000 0.487 191 c N 0.690 119.283 118.600 -0.012 0.000 2.470 191 c HA 0.820 5.391 4.570 0.001 0.000 0.350 191 c C 0.656 174.742 174.090 -0.007 0.000 1.341 191 c CA -0.859 55.481 56.329 0.019 0.000 2.440 191 c CB -0.015 42.501 42.510 0.010 0.000 2.295 191 c HN 0.906 nan 8.230 nan 0.000 0.645 192 R N 0.768 121.277 120.500 0.015 0.000 2.347 192 R HA 0.457 4.797 4.340 0.001 0.000 0.304 192 R C 1.277 177.577 176.300 -0.000 0.000 1.072 192 R CA 1.162 57.266 56.100 0.007 0.000 0.980 192 R CB 0.525 30.821 30.300 -0.007 0.000 0.986 192 R HN 1.336 nan 8.270 nan 0.000 0.448 193 G N 2.533 111.335 108.800 0.003 0.000 2.307 193 G HA2 -0.225 3.736 3.960 0.001 0.000 0.210 193 G HA3 -0.225 3.736 3.960 0.001 0.000 0.210 193 G C 0.559 175.453 174.900 -0.010 0.000 1.005 193 G CA -0.038 45.050 45.100 -0.021 0.000 0.634 193 G HN 0.593 nan 8.290 nan 0.000 0.496 194 D N 1.463 121.875 120.400 0.020 0.000 2.312 194 D HA 0.174 4.815 4.640 0.001 0.000 0.211 194 D C 1.480 177.828 176.300 0.080 0.000 0.964 194 D CA 0.900 54.919 54.000 0.033 0.000 0.877 194 D CB -0.045 40.779 40.800 0.041 0.000 0.924 194 D HN 0.402 nan 8.370 nan 0.000 0.515 195 S N -0.714 115.047 115.700 0.101 0.000 2.558 195 S HA 0.289 4.760 4.470 0.001 0.000 0.293 195 S C 1.592 176.247 174.600 0.091 0.000 1.292 195 S CA 0.703 58.988 58.200 0.142 0.000 1.063 195 S CB 0.938 64.222 63.200 0.139 0.000 0.831 195 S HN 0.456 nan 8.310 nan 0.000 0.499 196 G N 2.061 110.944 108.800 0.139 0.000 2.225 196 G HA2 -0.197 3.763 3.960 0.001 0.000 0.254 196 G HA3 -0.197 3.763 3.960 0.001 0.000 0.254 196 G C 0.444 175.430 174.900 0.143 0.000 0.988 196 G CA -0.038 45.162 45.100 0.167 0.000 0.625 196 G HN 1.142 nan 8.290 nan 0.000 0.527 197 G N 0.253 109.117 108.800 0.107 0.000 2.634 197 G HA2 0.524 4.485 3.960 0.001 0.000 0.255 197 G HA3 0.524 4.485 3.960 0.001 0.000 0.255 197 G C 0.507 175.403 174.900 -0.007 0.000 1.205 197 G CA 0.761 45.861 45.100 -0.000 0.000 0.884 197 G HN 1.028 nan 8.290 nan 0.000 0.549 198 S N -0.788 114.787 115.700 -0.209 0.000 2.576 198 S HA 0.248 4.718 4.470 0.001 0.000 0.276 198 S C -1.131 173.459 174.600 -0.017 0.000 1.339 198 S CA 0.088 58.124 58.200 -0.274 0.000 1.039 198 S CB 0.765 63.676 63.200 -0.483 0.000 0.902 198 S HN 0.476 nan 8.310 nan 0.000 0.516 199 W N 1.871 123.160 121.300 -0.020 0.000 2.538 199 W HA 0.740 5.400 4.660 0.001 0.000 0.322 199 W C -0.315 176.188 176.519 -0.027 0.000 1.028 199 W CA -0.453 56.769 57.345 -0.206 0.000 1.228 199 W CB 0.973 30.007 29.460 -0.711 0.000 1.356 199 W HN 0.529 nan 8.180 nan 0.000 0.452 200 I N 2.647 123.291 120.570 0.124 0.000 2.913 200 I HA 0.503 4.674 4.170 0.001 0.000 0.302 200 I C 0.066 176.238 176.117 0.093 0.000 1.246 200 I CA -0.639 60.756 61.300 0.157 0.000 1.010 200 I CB 2.037 40.188 38.000 0.253 0.000 1.259 200 I HN 0.358 nan 8.210 nan 0.000 0.434 201 T N 0.945 115.555 114.554 0.094 0.000 2.902 201 T HA 0.240 4.591 4.350 0.001 0.000 0.280 201 T C 1.121 175.880 174.700 0.098 0.000 0.992 201 T CA 0.048 62.198 62.100 0.083 0.000 1.015 201 T CB 1.445 70.356 68.868 0.072 0.000 1.044 201 T HN 0.698 nan 8.240 nan 0.000 0.520 202 S N 0.242 115.999 115.700 0.095 0.000 2.474 202 S HA 0.185 4.656 4.470 0.001 0.000 0.235 202 S C 1.175 175.820 174.600 0.075 0.000 0.997 202 S CA -0.029 58.233 58.200 0.102 0.000 0.949 202 S CB -0.802 62.453 63.200 0.092 0.000 0.766 202 S HN 1.112 nan 8.310 nan 0.000 0.517 208 Q N 1.335 121.155 119.800 0.033 0.000 2.360 208 Q HA 0.624 4.964 4.340 0.001 0.000 0.254 208 Q C 0.275 176.267 176.000 -0.013 0.000 0.975 208 Q CA -0.236 55.565 55.803 -0.004 0.000 0.912 208 Q CB 1.707 30.452 28.738 0.011 0.000 1.212 208 Q HN 0.402 nan 8.270 nan 0.000 0.452 209 A N 3.177 125.923 122.820 -0.123 0.000 2.450 209 A HA 0.119 4.440 4.320 0.001 0.000 0.255 209 A C 0.796 178.299 177.584 -0.136 0.000 1.096 209 A CA -0.041 51.841 52.037 -0.257 0.000 0.778 209 A CB 0.389 18.847 19.000 -0.904 0.000 1.031 209 A HN 0.599 nan 8.150 nan 0.000 0.494 210 Q N 1.405 121.206 119.800 0.002 0.000 2.390 210 Q HA 0.307 4.647 4.340 0.001 0.000 0.216 210 Q C 0.914 176.983 176.000 0.114 0.000 0.916 210 Q CA 1.205 57.027 55.803 0.032 0.000 0.911 210 Q CB 0.682 29.359 28.738 -0.102 0.000 1.035 210 Q HN 1.141 nan 8.270 nan 0.000 0.541 211 G N -0.067 108.828 108.800 0.158 0.000 2.317 211 G HA2 0.373 4.333 3.960 0.001 0.000 0.293 211 G HA3 0.373 4.333 3.960 0.001 0.000 0.293 211 G C -1.647 173.500 174.900 0.412 0.000 1.287 211 G CA -0.206 45.091 45.100 0.329 0.000 0.850 211 G HN 0.138 nan 8.290 nan 0.000 0.515 212 V N -2.711 117.442 119.914 0.398 0.000 2.680 212 V HA 0.838 4.958 4.120 0.001 0.000 0.309 212 V C 0.337 176.665 176.094 0.390 0.000 1.052 212 V CA -0.985 61.544 62.300 0.382 0.000 0.908 212 V CB 1.638 33.654 31.823 0.320 0.000 1.001 212 V HN 1.182 nan 8.190 nan 0.000 0.431 213 M N 3.593 123.475 119.600 0.471 0.000 2.284 213 M HA 0.216 4.697 4.480 0.001 0.000 0.351 213 M C 1.046 177.567 176.300 0.368 0.000 1.443 213 M CA 1.325 56.926 55.300 0.501 0.000 1.031 213 M CB 0.873 33.761 32.600 0.480 0.000 1.893 213 M HN 1.097 nan 8.290 nan 0.000 0.456 214 S N 2.649 118.566 115.700 0.362 0.000 2.694 214 S HA 0.713 5.184 4.470 0.001 0.000 0.225 214 S C 0.460 175.268 174.600 0.345 0.000 1.012 214 S CA 0.391 58.829 58.200 0.396 0.000 0.896 214 S CB 0.024 63.462 63.200 0.397 0.000 0.838 214 S HN 0.988 nan 8.310 nan 0.000 0.604 215 G N -1.717 107.279 108.800 0.327 0.000 2.427 215 G HA2 0.504 4.464 3.960 0.001 0.000 0.306 215 G HA3 0.504 4.464 3.960 0.001 0.000 0.306 215 G C 0.128 175.182 174.900 0.257 0.000 1.280 215 G CA 0.084 45.327 45.100 0.238 0.000 0.837 215 G HN 1.151 nan 8.290 nan 0.000 0.482 216 G N -1.632 107.302 108.800 0.224 0.000 4.432 216 G HA2 0.377 4.338 3.960 0.001 0.000 0.158 216 G HA3 0.377 4.338 3.960 0.001 0.000 0.158 216 G C 1.487 176.466 174.900 0.132 0.000 1.637 216 G CA 1.182 46.386 45.100 0.174 0.000 0.900 216 G HN 1.944 nan 8.290 nan 0.000 0.292 217 G N 1.253 110.056 108.800 0.006 0.000 2.615 217 G HA2 0.255 4.215 3.960 0.001 0.000 0.213 217 G HA3 0.255 4.215 3.960 0.001 0.000 0.213 217 G C 0.542 175.448 174.900 0.011 0.000 1.135 217 G CA 1.667 46.770 45.100 0.005 0.000 0.772 217 G HN 1.080 nan 8.290 nan 0.000 0.542 218 N N -1.823 116.886 118.700 0.015 0.000 3.157 218 N HA 0.364 5.104 4.740 0.001 0.000 0.291 218 N C -0.250 175.277 175.510 0.029 0.000 1.515 218 N CA -0.659 52.404 53.050 0.022 0.000 0.807 218 N CB 0.472 38.967 38.487 0.013 0.000 1.672 218 N HN -0.074 nan 8.380 nan 0.000 0.592 219 N N -1.675 117.046 118.700 0.036 0.000 2.291 219 N HA 0.165 4.906 4.740 0.001 0.000 0.244 219 N C -1.148 174.381 175.510 0.031 0.000 1.216 219 N CA -0.471 52.603 53.050 0.040 0.000 0.879 219 N CB -0.500 38.021 38.487 0.057 0.000 1.167 219 N HN 0.492 nan 8.380 nan 0.000 0.515 220 c N 1.018 119.630 118.600 0.020 0.000 2.492 220 c HA 0.699 5.270 4.570 0.001 0.000 0.362 220 c C 1.475 175.572 174.090 0.011 0.000 1.207 220 c CA -0.160 56.176 56.329 0.011 0.000 1.626 220 c CB -1.271 41.240 42.510 0.001 0.000 2.239 220 c HN 0.657 nan 8.230 nan 0.000 0.547 221 A N 2.460 125.298 122.820 0.029 0.000 1.977 221 A HA 0.096 4.417 4.320 0.001 0.000 0.197 221 A C 2.046 179.655 177.584 0.042 0.000 1.554 221 A CA 0.657 52.717 52.037 0.038 0.000 1.037 221 A CB -0.701 18.321 19.000 0.037 0.000 1.083 221 A HN 0.745 nan 8.150 nan 0.000 0.471 222 S N 0.242 115.962 115.700 0.033 0.000 2.442 222 S HA -0.188 4.283 4.470 0.001 0.000 0.236 222 S C 1.389 176.007 174.600 0.031 0.000 1.007 222 S CA 1.560 59.779 58.200 0.031 0.000 0.965 222 S CB -0.354 62.860 63.200 0.024 0.000 0.773 222 S HN 0.614 nan 8.310 nan 0.000 0.504 223 Q N 0.140 119.960 119.800 0.032 0.000 2.219 223 Q HA 0.287 4.628 4.340 0.001 0.000 0.209 223 Q C -0.114 175.911 176.000 0.040 0.000 0.854 223 Q CA -0.229 55.593 55.803 0.032 0.000 0.960 223 Q CB 0.524 29.278 28.738 0.027 0.000 1.116 223 Q HN 0.481 nan 8.270 nan 0.000 0.500 224 R N 0.513 121.044 120.500 0.052 0.000 2.404 224 R HA 0.387 4.728 4.340 0.001 0.000 0.291 224 R C -0.360 175.987 176.300 0.078 0.000 1.025 224 R CA -0.130 56.011 56.100 0.068 0.000 0.991 224 R CB 1.485 31.834 30.300 0.082 0.000 1.053 224 R HN -0.131 nan 8.270 nan 0.000 0.479 225 S N 1.131 116.881 115.700 0.085 0.000 2.774 225 S HA 0.323 4.794 4.470 0.001 0.000 0.297 225 S C -1.161 173.511 174.600 0.120 0.000 1.143 225 S CA -0.577 57.670 58.200 0.078 0.000 1.090 225 S CB 0.969 64.199 63.200 0.050 0.000 1.019 225 S HN 0.501 nan 8.310 nan 0.000 0.482 226 S N 5.376 121.176 115.700 0.167 0.000 2.530 226 S HA 0.566 5.037 4.470 0.001 0.000 0.322 226 S C -0.697 173.986 174.600 0.139 0.000 1.085 226 S CA -0.636 57.723 58.200 0.265 0.000 1.096 226 S CB 0.692 64.184 63.200 0.487 0.000 0.988 226 S HN 0.725 nan 8.310 nan 0.000 0.466 227 L N 4.432 125.715 121.223 0.099 0.000 2.317 227 L HA 0.736 5.076 4.340 0.001 0.000 0.281 227 L C -0.669 176.169 176.870 -0.052 0.000 1.024 227 L CA -0.944 53.850 54.840 -0.077 0.000 0.810 227 L CB 0.954 43.009 42.059 -0.006 0.000 1.240 227 L HN 0.662 nan 8.230 nan 0.000 0.427 228 F N -0.479 119.243 119.950 -0.381 0.000 2.577 228 F HA 0.714 5.242 4.527 0.001 0.000 0.318 228 F C -0.345 175.361 175.800 -0.156 0.000 1.065 228 F CA -1.282 56.496 58.000 -0.371 0.000 0.929 228 F CB 1.344 39.764 39.000 -0.966 0.000 1.237 228 F HN 0.360 nan 8.300 nan 0.000 0.468 229 E N 2.180 122.501 120.200 0.201 0.000 2.259 229 E HA 0.317 4.668 4.350 0.001 0.000 0.281 229 E C -0.593 176.166 176.600 0.265 0.000 1.027 229 E CA -0.390 56.107 56.400 0.161 0.000 0.838 229 E CB 0.742 30.576 29.700 0.223 0.000 1.066 229 E HN 0.654 nan 8.360 nan 0.000 0.401 230 R N 3.575 124.168 120.500 0.156 0.000 2.585 230 R HA -0.021 4.320 4.340 0.001 0.000 0.275 230 R C 0.952 177.365 176.300 0.188 0.000 1.018 230 R CA -0.203 56.017 56.100 0.201 0.000 1.072 230 R CB 0.321 30.672 30.300 0.085 0.000 0.953 230 R HN 0.626 nan 8.270 nan 0.000 0.419 231 L N 3.604 124.938 121.223 0.184 0.000 2.072 231 L HA -0.168 4.173 4.340 0.001 0.000 0.205 231 L C 1.880 178.790 176.870 0.067 0.000 1.079 231 L CA 1.756 56.673 54.840 0.128 0.000 0.752 231 L CB -0.361 41.727 42.059 0.047 0.000 0.906 231 L HN 0.635 nan 8.230 nan 0.000 0.436 232 Q N 0.150 119.974 119.800 0.040 0.000 2.082 232 Q HA -0.217 4.124 4.340 0.001 0.000 0.211 232 Q C -0.458 175.542 176.000 0.001 0.000 1.002 232 Q CA 2.775 58.584 55.803 0.010 0.000 0.868 232 Q CB -1.432 27.309 28.738 0.005 0.000 0.931 232 Q HN 0.489 nan 8.270 nan 0.000 0.414 233 P HA -0.136 nan 4.420 nan 0.000 0.218 233 P C 0.636 177.912 177.300 -0.040 0.000 1.149 233 P CA 1.186 64.273 63.100 -0.021 0.000 0.817 233 P CB -0.189 31.505 31.700 -0.010 0.000 0.785 234 I N 1.410 121.993 120.570 0.022 0.000 3.472 234 I HA -0.130 4.041 4.170 0.001 0.000 0.313 234 I C 1.907 178.038 176.117 0.024 0.000 1.173 234 I CA 0.609 61.943 61.300 0.057 0.000 1.198 234 I CB -1.294 36.832 38.000 0.209 0.000 0.992 234 I HN 0.024 nan 8.210 nan 0.000 0.538 235 S N 0.631 116.290 115.700 -0.069 0.000 2.836 235 S HA -0.501 3.969 4.470 0.001 0.000 0.365 235 S C 1.822 176.347 174.600 -0.125 0.000 1.509 235 S CA 2.430 60.582 58.200 -0.080 0.000 1.072 235 S CB -0.883 62.280 63.200 -0.061 0.000 1.037 235 S HN 0.749 nan 8.310 nan 0.000 0.461 236 Q N 0.433 120.106 119.800 -0.212 0.000 2.096 236 Q HA -0.132 4.208 4.340 0.001 0.000 0.204 236 Q C 1.473 177.241 176.000 -0.385 0.000 0.982 236 Q CA 2.008 57.589 55.803 -0.370 0.000 0.850 236 Q CB -0.191 28.175 28.738 -0.620 0.000 0.901 236 Q HN 0.948 nan 8.270 nan 0.000 0.422 237 Y N -1.492 118.774 120.300 -0.056 0.000 2.485 237 Y HA 0.317 4.868 4.550 0.002 0.000 0.260 237 Y C 1.077 176.848 175.900 -0.215 0.000 1.173 237 Y CA -0.189 57.831 58.100 -0.133 0.000 1.252 237 Y CB 1.029 39.321 38.460 -0.280 0.000 1.123 237 Y HN 0.269 nan 8.280 nan 0.000 0.524 238 G N 1.557 110.322 108.800 -0.057 0.000 2.246 238 G HA2 -0.283 3.678 3.960 0.001 0.000 0.273 238 G HA3 -0.283 3.678 3.960 0.001 0.000 0.273 238 G C -0.315 174.497 174.900 -0.146 0.000 1.055 238 G CA -0.025 45.025 45.100 -0.083 0.000 0.851 238 G HN 0.294 nan 8.290 nan 0.000 0.500 239 L N -0.144 120.981 121.223 -0.165 0.000 2.375 239 L HA 0.731 5.072 4.340 0.001 0.000 0.268 239 L C 0.533 177.329 176.870 -0.123 0.000 1.058 239 L CA -0.828 53.884 54.840 -0.214 0.000 0.803 239 L CB 1.937 43.848 42.059 -0.246 0.000 1.212 239 L HN 0.140 nan 8.230 nan 0.000 0.451 240 S N 1.623 117.259 115.700 -0.106 0.000 2.482 240 S HA 0.485 4.956 4.470 0.001 0.000 0.303 240 S C -0.647 173.924 174.600 -0.048 0.000 1.091 240 S CA -0.558 57.602 58.200 -0.067 0.000 1.057 240 S CB 1.863 65.031 63.200 -0.054 0.000 1.031 240 S HN 0.319 nan 8.310 nan 0.000 0.485 241 L N 3.820 125.017 121.223 -0.044 0.000 2.426 241 L HA 0.354 4.695 4.340 0.001 0.000 0.271 241 L C -0.530 176.334 176.870 -0.009 0.000 1.169 241 L CA 0.183 55.005 54.840 -0.029 0.000 0.836 241 L CB 0.598 42.607 42.059 -0.083 0.000 1.112 241 L HN 0.450 nan 8.230 nan 0.000 0.465 242 V N 4.435 124.363 119.914 0.024 0.000 2.488 242 V HA 0.433 4.554 4.120 0.001 0.000 0.277 242 V C 0.488 176.594 176.094 0.020 0.000 1.046 242 V CA 0.043 62.356 62.300 0.022 0.000 0.986 242 V CB 0.845 32.694 31.823 0.042 0.000 0.989 242 V HN 1.003 nan 8.190 nan 0.000 0.475 243 T N 2.041 116.598 114.554 0.005 0.000 2.916 243 T HA 0.912 5.263 4.350 0.001 0.000 0.292 243 T C -0.111 174.589 174.700 0.001 0.000 1.064 243 T CA -0.266 61.836 62.100 0.003 0.000 1.011 243 T CB 2.218 71.080 68.868 -0.010 0.000 1.152 243 T HN 0.927 nan 8.240 nan 0.000 0.510 244 G N 0.000 108.801 108.800 0.002 0.000 5.446 244 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 244 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 244 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925