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 1yud_1_J DATA FIRST_RESID 2 DATA SEQUENCE QNADDFIKFL ELEQHVEGGF YRSSYRSETA FDPSRQLWSS IYFLLRTGEV DATA SEQUENCE SHFHRLTADE XWYFHAGQSL TIYXISPEGE LTTAQLGLDL AAGERPQFLV DATA SEQUENCE PKGCIFGSAX NQDGFSLVGC XVSPGFTFDD FELFSQEALL AXYPQHKAVV DATA SEQUENCE QKLSRPE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.835 176.000 -0.275 0.000 1.003 2 Q CA 0.000 55.731 55.803 -0.120 0.000 1.022 2 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 3 N N -0.296 118.244 118.700 -0.267 0.000 2.340 3 N HA 0.280 5.020 4.740 -0.000 0.000 0.236 3 N C 1.081 176.349 175.510 -0.403 0.000 1.296 3 N CA 1.012 53.852 53.050 -0.350 0.000 0.896 3 N CB 0.987 39.364 38.487 -0.183 0.000 1.127 3 N HN 0.452 nan 8.380 nan 0.000 0.442 4 A N 1.174 123.729 122.820 -0.443 0.000 2.121 4 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 4 A C 1.395 178.893 177.584 -0.144 0.000 1.154 4 A CA 1.226 53.103 52.037 -0.267 0.000 0.679 4 A CB -0.359 18.504 19.000 -0.230 0.000 0.795 4 A HN 0.792 nan 8.150 nan 0.000 0.458 5 D N -0.030 120.278 120.400 -0.152 0.000 2.277 5 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 5 D C 0.818 177.064 176.300 -0.091 0.000 0.962 5 D CA 1.133 55.062 54.000 -0.120 0.000 0.865 5 D CB -0.103 40.633 40.800 -0.106 0.000 0.939 5 D HN 0.502 nan 8.370 nan 0.000 0.510 6 D N -0.140 120.198 120.400 -0.103 0.000 2.123 6 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 6 D C 1.747 178.010 176.300 -0.061 0.000 0.976 6 D CA 0.673 54.621 54.000 -0.086 0.000 0.831 6 D CB -0.343 40.324 40.800 -0.222 0.000 0.974 6 D HN 0.197 nan 8.370 nan 0.000 0.469 7 F N 0.690 120.601 119.950 -0.065 0.000 2.146 7 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 7 F C 2.143 177.898 175.800 -0.075 0.000 1.096 7 F CA 0.471 58.430 58.000 -0.068 0.000 1.275 7 F CB -0.511 38.432 39.000 -0.096 0.000 1.008 7 F HN -0.033 nan 8.300 nan 0.000 0.480 8 I N -0.661 119.957 120.570 0.081 0.000 2.286 8 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 8 I C 2.044 178.169 176.117 0.012 0.000 1.115 8 I CA 1.735 63.053 61.300 0.029 0.000 1.392 8 I CB -0.947 37.022 38.000 -0.052 0.000 1.065 8 I HN 0.032 nan 8.210 nan 0.000 0.418 9 K N 0.310 120.686 120.400 -0.040 0.000 2.029 9 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 9 K C 2.052 178.572 176.600 -0.134 0.000 1.042 9 K CA 1.119 57.332 56.287 -0.123 0.000 0.949 9 K CB -0.353 32.010 32.500 -0.229 0.000 0.740 9 K HN 0.184 nan 8.250 nan 0.000 0.442 10 F N 1.436 121.316 119.950 -0.117 0.000 2.154 10 F HA -0.141 4.386 4.527 -0.000 0.000 0.301 10 F C 1.793 177.520 175.800 -0.123 0.000 1.087 10 F CA 1.281 59.202 58.000 -0.132 0.000 1.274 10 F CB -0.026 38.859 39.000 -0.192 0.000 1.009 10 F HN 0.045 nan 8.300 nan 0.000 0.485 11 L N -0.769 120.487 121.223 0.055 0.000 2.567 11 L HA 0.066 4.406 4.340 -0.000 0.000 0.225 11 L C 0.158 177.007 176.870 -0.036 0.000 1.119 11 L CA 0.210 55.010 54.840 -0.067 0.000 0.871 11 L CB -0.424 41.495 42.059 -0.233 0.000 1.036 11 L HN 0.094 nan 8.230 nan 0.000 0.459 12 E N 0.729 120.919 120.200 -0.016 0.000 2.271 12 E HA -0.199 4.151 4.350 -0.000 0.000 0.223 12 E C -0.530 176.069 176.600 -0.002 0.000 1.223 12 E CA 0.036 56.424 56.400 -0.021 0.000 0.704 12 E CB -1.902 27.776 29.700 -0.036 0.000 1.194 12 E HN 0.411 nan 8.360 nan 0.000 0.375 13 L N 0.610 121.862 121.223 0.048 0.000 2.371 13 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 13 L C 0.995 177.945 176.870 0.134 0.000 1.124 13 L CA 0.020 54.922 54.840 0.104 0.000 0.816 13 L CB 0.631 42.810 42.059 0.200 0.000 1.129 13 L HN 0.130 nan 8.230 nan 0.000 0.448 14 E N 1.267 121.484 120.200 0.028 0.000 2.355 14 E HA 0.396 4.745 4.350 -0.000 0.000 0.261 14 E C -1.265 175.254 176.600 -0.136 0.000 0.943 14 E CA -0.937 55.432 56.400 -0.052 0.000 0.806 14 E CB 1.933 31.555 29.700 -0.130 0.000 1.286 14 E HN 0.511 nan 8.360 nan 0.000 0.424 15 Q N 1.348 120.973 119.800 -0.290 0.000 2.314 15 Q HA 0.243 4.583 4.340 -0.000 0.000 0.259 15 Q C -0.841 175.117 176.000 -0.069 0.000 0.951 15 Q CA -0.638 54.902 55.803 -0.438 0.000 0.909 15 Q CB 0.846 29.208 28.738 -0.627 0.000 1.236 15 Q HN 0.428 nan 8.270 nan 0.000 0.444 16 H N -0.236 118.691 119.070 -0.239 0.000 2.534 16 H HA 0.097 4.653 4.556 -0.000 0.000 0.364 16 H C 0.741 175.954 175.328 -0.191 0.000 1.328 16 H CA -1.270 54.625 56.048 -0.255 0.000 1.415 16 H CB 0.221 29.579 29.762 -0.673 0.000 1.573 16 H HN 0.365 nan 8.280 nan 0.000 0.601 17 V N 0.308 120.241 119.914 0.030 0.000 3.306 17 V HA -0.092 4.028 4.120 -0.000 0.000 0.264 17 V C 1.162 177.197 176.094 -0.099 0.000 1.149 17 V CA 1.472 63.764 62.300 -0.013 0.000 1.143 17 V CB -0.961 30.881 31.823 0.032 0.000 0.767 17 V HN 0.870 nan 8.190 nan 0.000 0.476 18 E N 0.330 120.437 120.200 -0.156 0.000 2.463 18 E HA 0.384 4.734 4.350 -0.000 0.000 0.191 18 E C 0.755 177.098 176.600 -0.429 0.000 1.083 18 E CA 0.600 56.868 56.400 -0.219 0.000 0.872 18 E CB -0.420 29.242 29.700 -0.062 0.000 0.966 18 E HN 0.534 nan 8.360 nan 0.000 0.491 19 G N -0.965 107.610 108.800 -0.374 0.000 2.731 19 G HA2 0.286 4.246 3.960 -0.000 0.000 0.686 19 G HA3 0.286 4.246 3.960 -0.000 0.000 0.686 19 G C 0.331 175.258 174.900 0.045 0.000 1.395 19 G CA -0.441 44.539 45.100 -0.200 0.000 0.870 19 G HN 1.304 nan 8.290 nan 0.000 0.591 20 G N -0.878 107.959 108.800 0.062 0.000 2.662 20 G HA2 0.365 4.325 3.960 -0.000 0.000 0.686 20 G HA3 0.365 4.325 3.960 -0.000 0.000 0.686 20 G C -0.600 174.238 174.900 -0.104 0.000 1.271 20 G CA -0.024 45.013 45.100 -0.106 0.000 0.816 20 G HN 1.704 nan 8.290 nan 0.000 0.608 21 F N 2.237 121.973 119.950 -0.355 0.000 2.366 21 F HA 0.537 5.064 4.527 -0.000 0.000 0.366 21 F C 1.079 176.845 175.800 -0.057 0.000 1.096 21 F CA -0.692 57.216 58.000 -0.153 0.000 1.060 21 F CB 0.864 39.799 39.000 -0.108 0.000 1.282 21 F HN 0.667 nan 8.300 nan 0.000 0.450 22 Y N 0.947 121.079 120.300 -0.281 0.000 2.645 22 Y HA 0.907 5.457 4.550 -0.000 0.000 0.341 22 Y C -0.206 175.685 175.900 -0.014 0.000 1.234 22 Y CA -1.661 56.373 58.100 -0.110 0.000 1.352 22 Y CB 1.160 39.499 38.460 -0.201 0.000 1.556 22 Y HN 0.395 nan 8.280 nan 0.000 0.607 23 R N 0.951 121.489 120.500 0.064 0.000 6.121 23 R HA 0.127 4.467 4.340 -0.000 0.000 0.268 23 R C -2.047 174.311 176.300 0.098 0.000 0.887 23 R CA 0.088 56.162 56.100 -0.043 0.000 1.615 23 R CB 0.236 30.573 30.300 0.062 0.000 1.213 23 R HN 0.915 nan 8.270 nan 0.000 0.738 24 S N 2.441 118.148 115.700 0.012 0.000 2.510 24 S HA 0.265 4.735 4.470 -0.000 0.000 0.279 24 S C 1.030 175.648 174.600 0.031 0.000 1.284 24 S CA 0.264 58.497 58.200 0.054 0.000 1.059 24 S CB 0.695 63.916 63.200 0.037 0.000 0.901 24 S HN 0.761 nan 8.310 nan 0.000 0.491 25 S N 4.670 120.389 115.700 0.032 0.000 2.341 25 S HA 0.232 4.702 4.470 -0.000 0.000 0.216 25 S C -0.290 174.107 174.600 -0.339 0.000 1.034 25 S CA 0.168 58.309 58.200 -0.097 0.000 0.964 25 S CB -0.444 62.754 63.200 -0.003 0.000 0.882 25 S HN 0.775 nan 8.310 nan 0.000 0.469 26 Y N 0.227 120.589 120.300 0.104 0.000 2.597 26 Y HA 0.763 5.313 4.550 -0.000 0.000 0.340 26 Y C -0.028 175.894 175.900 0.037 0.000 1.097 26 Y CA -1.369 56.797 58.100 0.110 0.000 1.037 26 Y CB 1.452 40.056 38.460 0.239 0.000 1.305 26 Y HN 0.077 nan 8.280 nan 0.000 0.463 27 R N -0.345 120.096 120.500 -0.099 0.000 2.799 27 R HA 0.638 4.978 4.340 -0.000 0.000 0.270 27 R C -0.935 174.822 176.300 -0.905 0.000 1.010 27 R CA -1.178 54.616 56.100 -0.510 0.000 0.916 27 R CB 2.319 32.483 30.300 -0.228 0.000 1.228 27 R HN 0.651 nan 8.270 nan 0.000 0.469 28 S N 0.011 114.942 115.700 -1.281 0.000 2.585 28 S HA 0.024 4.494 4.470 -0.000 0.000 0.273 28 S C 0.376 174.735 174.600 -0.402 0.000 1.339 28 S CA -0.100 57.507 58.200 -0.989 0.000 1.028 28 S CB 0.627 63.231 63.200 -0.993 0.000 0.906 28 S HN 0.601 nan 8.310 nan 0.000 0.528 29 E N 1.332 121.398 120.200 -0.223 0.000 2.465 29 E HA 0.133 4.483 4.350 -0.000 0.000 0.195 29 E C -0.341 176.220 176.600 -0.066 0.000 1.028 29 E CA 0.010 56.346 56.400 -0.106 0.000 0.899 29 E CB 0.674 30.345 29.700 -0.048 0.000 1.032 29 E HN 0.511 nan 8.360 nan 0.000 0.468 30 T N 0.449 114.955 114.554 -0.081 0.000 2.940 30 T HA 0.603 4.953 4.350 -0.000 0.000 0.288 30 T C -0.484 174.210 174.700 -0.010 0.000 1.033 30 T CA -0.647 61.443 62.100 -0.017 0.000 1.033 30 T CB 1.861 70.744 68.868 0.026 0.000 1.079 30 T HN 0.035 nan 8.240 nan 0.000 0.496 31 A N 1.114 123.957 122.820 0.038 0.000 2.337 31 A HA 0.737 5.057 4.320 -0.000 0.000 0.329 31 A C -0.059 177.624 177.584 0.165 0.000 1.146 31 A CA -0.606 51.474 52.037 0.073 0.000 0.800 31 A CB 0.621 19.646 19.000 0.041 0.000 1.220 31 A HN 0.768 nan 8.150 nan 0.000 0.472 32 F N 1.233 121.186 119.950 0.004 0.000 2.140 32 F HA 0.224 4.751 4.527 -0.000 0.000 0.278 32 F C 0.040 175.850 175.800 0.017 0.000 1.121 32 F CA 0.933 58.946 58.000 0.022 0.000 1.139 32 F CB 0.096 39.116 39.000 0.033 0.000 1.062 32 F HN 0.521 nan 8.300 nan 0.000 0.501 33 D N -0.090 120.290 120.400 -0.033 0.000 2.350 33 D HA 0.275 4.915 4.640 -0.000 0.000 0.238 33 D C -2.184 174.106 176.300 -0.017 0.000 0.989 33 D CA -1.656 52.255 54.000 -0.148 0.000 0.921 33 D CB 1.086 41.775 40.800 -0.186 0.000 1.297 33 D HN -0.063 nan 8.370 nan 0.000 0.490 34 P HA 0.002 nan 4.420 nan 0.000 0.279 34 P C 0.503 177.806 177.300 0.005 0.000 1.451 34 P CA 0.706 63.802 63.100 -0.007 0.000 0.783 34 P CB 0.103 31.793 31.700 -0.015 0.000 1.490 35 S N -2.721 112.991 115.700 0.020 0.000 3.039 35 S HA 0.291 4.761 4.470 -0.000 0.000 0.251 35 S C 0.776 175.407 174.600 0.050 0.000 1.064 35 S CA -0.264 57.954 58.200 0.030 0.000 0.822 35 S CB 0.293 63.511 63.200 0.030 0.000 0.802 35 S HN -0.084 nan 8.310 nan 0.000 0.519 36 R N 1.687 122.249 120.500 0.104 0.000 2.711 36 R HA 0.588 4.928 4.340 -0.000 0.000 0.284 36 R C -0.367 176.010 176.300 0.128 0.000 0.968 36 R CA -0.611 55.559 56.100 0.118 0.000 0.924 36 R CB 0.670 31.076 30.300 0.176 0.000 1.162 36 R HN 0.242 nan 8.270 nan 0.000 0.465 37 Q N 1.099 120.928 119.800 0.047 0.000 2.535 37 Q HA -0.011 4.329 4.340 -0.000 0.000 0.228 37 Q C 0.884 176.889 176.000 0.008 0.000 1.062 37 Q CA -0.069 55.725 55.803 -0.015 0.000 0.967 37 Q CB 0.477 29.143 28.738 -0.120 0.000 1.273 37 Q HN 0.392 nan 8.270 nan 0.000 0.554 38 L N 0.800 121.993 121.223 -0.051 0.000 2.201 38 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 38 L C 0.084 176.987 176.870 0.055 0.000 1.105 38 L CA 1.348 56.190 54.840 0.004 0.000 0.775 38 L CB 0.087 42.187 42.059 0.068 0.000 0.913 38 L HN 0.613 nan 8.230 nan 0.000 0.440 39 W N -2.567 118.717 121.300 -0.026 0.000 2.986 39 W HA 0.496 5.156 4.660 0.000 0.000 0.345 39 W C -1.361 175.172 176.519 0.023 0.000 1.191 39 W CA -0.419 56.913 57.345 -0.022 0.000 1.170 39 W CB -0.144 29.299 29.460 -0.029 0.000 1.438 39 W HN -0.059 nan 8.180 nan 0.000 0.567 40 S N 0.698 116.698 115.700 0.500 0.000 2.579 40 S HA 0.751 5.221 4.470 -0.000 0.000 0.272 40 S C -1.525 173.375 174.600 0.501 0.000 1.141 40 S CA -0.662 57.752 58.200 0.356 0.000 0.843 40 S CB 2.128 65.440 63.200 0.186 0.000 1.122 40 S HN 0.986 nan 8.310 nan 0.000 0.468 41 S N 0.998 116.945 115.700 0.413 0.000 2.614 41 S HA 0.700 5.170 4.470 -0.000 0.000 0.275 41 S C -0.645 174.036 174.600 0.136 0.000 1.161 41 S CA -0.830 57.525 58.200 0.258 0.000 0.969 41 S CB 0.338 63.702 63.200 0.273 0.000 1.059 41 S HN 1.160 nan 8.310 nan 0.000 0.482 42 I N 1.146 121.740 120.570 0.040 0.000 3.522 42 I HA 0.785 4.955 4.170 -0.000 0.000 0.292 42 I C -1.749 174.333 176.117 -0.058 0.000 1.147 42 I CA -1.233 60.089 61.300 0.037 0.000 1.032 42 I CB 1.258 39.341 38.000 0.138 0.000 1.337 42 I HN 0.548 nan 8.210 nan 0.000 0.496 43 Y N 0.733 121.140 120.300 0.179 0.000 2.376 43 Y HA 0.606 5.156 4.550 -0.000 0.000 0.340 43 Y C -1.178 174.869 175.900 0.246 0.000 0.965 43 Y CA -0.587 57.631 58.100 0.196 0.000 1.078 43 Y CB 2.000 40.559 38.460 0.165 0.000 1.193 43 Y HN 0.444 nan 8.280 nan 0.000 0.452 44 F N 5.696 125.778 119.950 0.221 0.000 2.539 44 F HA 0.646 5.173 4.527 -0.000 0.000 0.328 44 F C -1.937 173.958 175.800 0.159 0.000 1.148 44 F CA -0.948 57.149 58.000 0.162 0.000 0.940 44 F CB 0.843 39.840 39.000 -0.005 0.000 1.194 44 F HN 0.450 nan 8.300 nan 0.000 0.438 45 L N 6.677 127.726 121.223 -0.290 0.000 2.342 45 L HA 0.754 5.094 4.340 -0.000 0.000 0.271 45 L C -2.045 174.629 176.870 -0.327 0.000 1.008 45 L CA -1.012 53.713 54.840 -0.192 0.000 0.818 45 L CB 1.628 43.622 42.059 -0.109 0.000 1.296 45 L HN 0.682 nan 8.230 nan 0.000 0.427 46 L N 4.751 125.916 121.223 -0.096 0.000 2.381 46 L HA 0.580 4.919 4.340 -0.000 0.000 0.274 46 L C -0.606 176.296 176.870 0.053 0.000 0.988 46 L CA -0.138 54.709 54.840 0.012 0.000 0.824 46 L CB 1.529 43.702 42.059 0.190 0.000 1.263 46 L HN 0.665 nan 8.230 nan 0.000 0.410 47 R N 1.891 122.421 120.500 0.049 0.000 2.732 47 R HA 0.414 4.754 4.340 -0.000 0.000 0.278 47 R C 0.693 177.047 176.300 0.091 0.000 0.976 47 R CA -0.095 56.030 56.100 0.041 0.000 0.963 47 R CB 1.805 32.059 30.300 -0.077 0.000 1.150 47 R HN 0.846 nan 8.270 nan 0.000 0.478 48 T N 1.625 116.232 114.554 0.090 0.000 2.572 48 T HA -0.270 4.080 4.350 -0.000 0.000 0.258 48 T C 1.360 176.114 174.700 0.090 0.000 1.154 48 T CA 2.254 64.407 62.100 0.088 0.000 1.157 48 T CB -0.560 68.354 68.868 0.076 0.000 0.856 48 T HN 0.849 nan 8.240 nan 0.000 0.443 49 G N 1.974 110.829 108.800 0.092 0.000 3.279 49 G HA2 0.181 4.141 3.960 -0.000 0.000 0.230 49 G HA3 0.181 4.141 3.960 -0.000 0.000 0.230 49 G C 0.117 175.090 174.900 0.121 0.000 1.230 49 G CA -0.048 45.109 45.100 0.096 0.000 0.891 49 G HN 0.346 nan 8.290 nan 0.000 0.518 50 E N -0.157 120.125 120.200 0.137 0.000 2.288 50 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 50 E C -0.679 176.025 176.600 0.172 0.000 0.885 50 E CA -0.507 55.992 56.400 0.165 0.000 0.767 50 E CB 2.787 32.610 29.700 0.205 0.000 1.220 50 E HN 0.091 nan 8.360 nan 0.000 0.427 51 V N -1.582 118.450 119.914 0.195 0.000 3.188 51 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 51 V C -0.283 175.969 176.094 0.262 0.000 1.232 51 V CA -1.055 61.373 62.300 0.213 0.000 1.043 51 V CB 1.862 33.756 31.823 0.119 0.000 1.068 51 V HN 0.532 nan 8.190 nan 0.000 0.439 52 S N 1.212 117.078 115.700 0.277 0.000 2.473 52 S HA 0.375 4.845 4.470 -0.000 0.000 0.312 52 S C 0.054 174.723 174.600 0.115 0.000 1.087 52 S CA -0.356 57.990 58.200 0.243 0.000 1.077 52 S CB -0.922 62.407 63.200 0.216 0.000 1.065 52 S HN 0.836 nan 8.310 nan 0.000 0.510 53 H N 2.925 122.011 119.070 0.027 0.000 3.073 53 H HA -0.007 4.549 4.556 -0.000 0.000 0.340 53 H C 0.054 175.327 175.328 -0.091 0.000 1.054 53 H CA 0.117 56.156 56.048 -0.016 0.000 1.372 53 H CB -0.068 29.761 29.762 0.112 0.000 1.314 53 H HN 0.590 nan 8.280 nan 0.000 0.603 54 F N 3.297 123.242 119.950 -0.009 0.000 2.590 54 F HA 0.024 4.551 4.527 -0.000 0.000 0.389 54 F C 0.917 176.714 175.800 -0.006 0.000 1.049 54 F CA 0.511 58.420 58.000 -0.152 0.000 1.199 54 F CB -0.042 38.907 39.000 -0.085 0.000 1.058 54 F HN 0.690 nan 8.300 nan 0.000 0.556 55 H N 1.667 120.839 119.070 0.171 0.000 2.966 55 H HA 0.649 5.205 4.556 -0.000 0.000 0.330 55 H C -1.302 174.048 175.328 0.036 0.000 1.292 55 H CA -1.577 54.488 56.048 0.029 0.000 1.127 55 H CB 1.181 30.677 29.762 -0.444 0.000 1.863 55 H HN 0.520 nan 8.280 nan 0.000 0.543 56 R N 1.183 121.869 120.500 0.311 0.000 2.686 56 R HA 0.561 4.901 4.340 -0.000 0.000 0.283 56 R C -1.736 174.719 176.300 0.258 0.000 0.978 56 R CA -0.815 55.506 56.100 0.368 0.000 0.897 56 R CB 1.378 31.924 30.300 0.411 0.000 1.192 56 R HN 0.479 nan 8.270 nan 0.000 0.457 57 L N 1.187 122.643 121.223 0.388 0.000 2.298 57 L HA 0.465 4.805 4.340 -0.000 0.000 0.268 57 L C 1.121 178.150 176.870 0.264 0.000 1.010 57 L CA -0.297 54.751 54.840 0.346 0.000 0.812 57 L CB 1.746 44.062 42.059 0.429 0.000 1.331 57 L HN 0.735 nan 8.230 nan 0.000 0.450 58 T N -0.261 114.430 114.554 0.228 0.000 3.054 58 T HA 0.598 4.948 4.350 -0.000 0.000 0.255 58 T C -0.047 174.746 174.700 0.156 0.000 1.035 58 T CA 0.445 62.648 62.100 0.171 0.000 0.941 58 T CB 0.018 68.973 68.868 0.144 0.000 1.026 58 T HN 0.598 nan 8.240 nan 0.000 0.533 59 A N 0.371 123.298 122.820 0.179 0.000 2.479 59 A HA 0.676 4.996 4.320 -0.000 0.000 0.296 59 A C -1.402 176.253 177.584 0.118 0.000 1.121 59 A CA -0.780 51.337 52.037 0.134 0.000 0.743 59 A CB 1.020 20.098 19.000 0.130 0.000 1.323 59 A HN 0.151 nan 8.150 nan 0.000 0.415 60 D N 1.375 121.811 120.400 0.059 0.000 2.390 60 D HA 0.358 4.998 4.640 -0.000 0.000 0.249 60 D C 0.117 176.444 176.300 0.045 0.000 1.144 60 D CA 0.592 54.601 54.000 0.014 0.000 0.880 60 D CB 1.128 41.910 40.800 -0.031 0.000 1.182 60 D HN 0.594 nan 8.370 nan 0.000 0.451 64 Y N 3.108 123.465 120.300 0.096 0.000 2.326 64 Y HA 0.424 4.974 4.550 -0.000 0.000 0.331 64 Y C 0.084 175.918 175.900 -0.109 0.000 0.962 64 Y CA -1.269 56.824 58.100 -0.012 0.000 1.167 64 Y CB 1.163 39.535 38.460 -0.146 0.000 1.148 64 Y HN 0.265 nan 8.280 nan 0.000 0.463 65 F N 4.121 124.121 119.950 0.084 0.000 2.572 65 F HA 0.042 4.569 4.527 -0.000 0.000 0.370 65 F C 0.640 176.478 175.800 0.063 0.000 1.103 65 F CA 0.759 58.801 58.000 0.070 0.000 1.286 65 F CB 0.574 39.624 39.000 0.082 0.000 1.105 65 F HN 0.645 nan 8.300 nan 0.000 0.583 66 H N 3.895 122.548 119.070 -0.694 0.000 2.521 66 H HA 0.571 5.127 4.556 -0.000 0.000 0.267 66 H C 0.272 175.351 175.328 -0.414 0.000 0.963 66 H CA 0.811 56.657 56.048 -0.336 0.000 1.175 66 H CB 0.520 30.201 29.762 -0.135 0.000 1.450 66 H HN 0.618 nan 8.280 nan 0.000 0.472 67 A N -1.050 121.326 122.820 -0.741 0.000 2.438 67 A HA 0.518 4.838 4.320 -0.000 0.000 0.301 67 A C 0.214 177.577 177.584 -0.368 0.000 1.101 67 A CA 0.127 51.992 52.037 -0.287 0.000 0.621 67 A CB 0.118 19.124 19.000 0.010 0.000 1.350 67 A HN 0.629 nan 8.150 nan 0.000 0.496 68 G N -0.672 107.971 108.800 -0.263 0.000 2.601 68 G HA2 0.145 4.105 3.960 -0.000 0.000 0.261 68 G HA3 0.145 4.105 3.960 -0.000 0.000 0.261 68 G C 0.074 174.879 174.900 -0.159 0.000 1.289 68 G CA 0.740 45.399 45.100 -0.734 0.000 0.920 68 G HN 1.588 nan 8.290 nan 0.000 0.571 69 Q N 0.371 120.004 119.800 -0.279 0.000 2.428 69 Q HA 0.485 4.825 4.340 -0.000 0.000 0.276 69 Q C 1.129 177.223 176.000 0.157 0.000 1.059 69 Q CA 0.795 56.575 55.803 -0.037 0.000 0.923 69 Q CB 0.554 29.259 28.738 -0.055 0.000 1.283 69 Q HN 1.239 nan 8.270 nan 0.000 0.447 70 S N 1.717 117.448 115.700 0.052 0.000 2.601 70 S HA 0.623 5.093 4.470 -0.000 0.000 0.271 70 S C -0.303 174.339 174.600 0.070 0.000 1.305 70 S CA -0.821 57.387 58.200 0.014 0.000 1.022 70 S CB 0.611 63.715 63.200 -0.159 0.000 0.940 70 S HN 0.487 nan 8.310 nan 0.000 0.525 71 L N 1.214 122.490 121.223 0.089 0.000 2.330 71 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 71 L C -0.169 176.660 176.870 -0.069 0.000 1.013 71 L CA -0.777 54.106 54.840 0.072 0.000 0.816 71 L CB 2.203 44.370 42.059 0.180 0.000 1.287 71 L HN 0.674 nan 8.230 nan 0.000 0.435 72 T N 2.688 117.196 114.554 -0.076 0.000 2.788 72 T HA 0.521 4.871 4.350 -0.000 0.000 0.296 72 T C -0.113 174.428 174.700 -0.263 0.000 1.009 72 T CA -0.234 61.707 62.100 -0.265 0.000 0.949 72 T CB 0.477 69.148 68.868 -0.328 0.000 0.946 72 T HN 0.249 nan 8.240 nan 0.000 0.453 73 I N 4.472 124.798 120.570 -0.407 0.000 2.301 73 I HA 0.314 4.484 4.170 -0.000 0.000 0.292 73 I C -0.333 175.620 176.117 -0.273 0.000 1.046 73 I CA -0.664 60.438 61.300 -0.330 0.000 1.282 73 I CB 0.324 37.966 38.000 -0.597 0.000 1.409 73 I HN 0.544 nan 8.210 nan 0.000 0.484 77 S N 6.120 121.684 115.700 -0.228 0.000 2.589 77 S HA 0.360 4.830 4.470 -0.000 0.000 0.265 77 S C -1.501 173.062 174.600 -0.061 0.000 1.342 77 S CA -0.765 57.370 58.200 -0.108 0.000 1.005 77 S CB 0.591 63.754 63.200 -0.061 0.000 0.909 77 S HN 0.571 nan 8.310 nan 0.000 0.555 78 P HA -0.050 nan 4.420 nan 0.000 0.220 78 P C 0.377 177.744 177.300 0.112 0.000 1.148 78 P CA 1.085 64.232 63.100 0.078 0.000 0.803 78 P CB -0.076 31.657 31.700 0.055 0.000 0.782 79 E N -0.751 119.492 120.200 0.072 0.000 2.494 79 E HA 0.252 4.602 4.350 -0.000 0.000 0.193 79 E C 1.435 178.109 176.600 0.122 0.000 1.074 79 E CA 0.635 57.081 56.400 0.077 0.000 0.867 79 E CB -0.855 28.869 29.700 0.041 0.000 0.924 79 E HN 0.275 nan 8.360 nan 0.000 0.502 80 G N 1.053 109.958 108.800 0.176 0.000 2.176 80 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.253 80 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.253 80 G C 0.094 175.021 174.900 0.046 0.000 0.979 80 G CA 0.163 45.388 45.100 0.208 0.000 0.641 80 G HN 0.374 nan 8.290 nan 0.000 0.530 81 E N 0.286 120.473 120.200 -0.022 0.000 2.290 81 E HA 0.457 4.807 4.350 -0.000 0.000 0.277 81 E C -0.041 176.448 176.600 -0.185 0.000 1.035 81 E CA -0.805 55.576 56.400 -0.032 0.000 0.873 81 E CB 0.444 30.134 29.700 -0.017 0.000 1.029 81 E HN 0.374 nan 8.360 nan 0.000 0.419 82 L N 5.331 126.408 121.223 -0.244 0.000 2.264 82 L HA 0.369 4.709 4.340 -0.000 0.000 0.289 82 L C -0.333 176.452 176.870 -0.142 0.000 1.044 82 L CA 0.130 54.763 54.840 -0.344 0.000 0.807 82 L CB 1.252 42.930 42.059 -0.635 0.000 1.192 82 L HN 0.632 nan 8.230 nan 0.000 0.425 83 T N 0.869 115.349 114.554 -0.123 0.000 2.883 83 T HA 0.941 5.291 4.350 -0.000 0.000 0.284 83 T C -0.080 174.529 174.700 -0.152 0.000 1.041 83 T CA -0.045 61.991 62.100 -0.107 0.000 1.007 83 T CB 1.785 70.604 68.868 -0.082 0.000 1.220 83 T HN 0.848 nan 8.240 nan 0.000 0.552 84 T N -2.620 111.804 114.554 -0.217 0.000 2.821 84 T HA 0.800 5.150 4.350 -0.000 0.000 0.306 84 T C -1.090 173.349 174.700 -0.435 0.000 1.313 84 T CA -0.520 61.363 62.100 -0.361 0.000 1.012 84 T CB 1.288 69.863 68.868 -0.489 0.000 1.298 84 T HN 1.528 nan 8.240 nan 0.000 0.502 85 A N 0.942 123.397 122.820 -0.608 0.000 2.566 85 A HA 0.842 5.162 4.320 -0.000 0.000 0.292 85 A C -1.439 175.780 177.584 -0.608 0.000 1.112 85 A CA -0.870 50.706 52.037 -0.769 0.000 0.707 85 A CB 1.934 19.939 19.000 -1.659 0.000 1.302 85 A HN 0.708 nan 8.150 nan 0.000 0.409 86 Q N 0.360 119.863 119.800 -0.495 0.000 2.330 86 Q HA 0.507 4.847 4.340 -0.000 0.000 0.269 86 Q C -1.850 173.976 176.000 -0.290 0.000 1.022 86 Q CA -0.444 55.156 55.803 -0.338 0.000 0.796 86 Q CB 2.089 30.675 28.738 -0.254 0.000 1.271 86 Q HN 0.592 nan 8.270 nan 0.000 0.450 87 L N 1.966 123.066 121.223 -0.206 0.000 2.298 87 L HA 0.808 5.148 4.340 -0.000 0.000 0.284 87 L C -0.069 176.706 176.870 -0.158 0.000 1.013 87 L CA 0.215 55.003 54.840 -0.086 0.000 0.824 87 L CB 1.277 43.379 42.059 0.072 0.000 1.221 87 L HN 0.745 nan 8.230 nan 0.000 0.418 88 G N 3.394 111.960 108.800 -0.389 0.000 2.393 88 G HA2 0.214 4.173 3.960 -0.000 0.000 0.264 88 G HA3 0.214 4.173 3.960 -0.000 0.000 0.264 88 G C -0.620 173.849 174.900 -0.718 0.000 1.221 88 G CA -0.506 43.984 45.100 -1.016 0.000 0.912 88 G HN 0.383 nan 8.290 nan 0.000 0.483 89 L N 0.263 121.120 121.223 -0.610 0.000 2.966 89 L HA 0.347 4.686 4.340 -0.000 0.000 0.262 89 L C 0.167 176.929 176.870 -0.179 0.000 1.165 89 L CA -0.097 54.567 54.840 -0.292 0.000 0.978 89 L CB 1.025 42.965 42.059 -0.198 0.000 1.337 89 L HN 0.386 nan 8.230 nan 0.000 0.563 90 D N 1.359 121.643 120.400 -0.193 0.000 2.517 90 D HA 0.117 4.757 4.640 -0.000 0.000 0.220 90 D C 1.236 177.472 176.300 -0.108 0.000 1.158 90 D CA 0.026 53.950 54.000 -0.127 0.000 0.992 90 D CB 0.586 41.312 40.800 -0.123 0.000 1.058 90 D HN 0.179 nan 8.370 nan 0.000 0.516 91 L N 2.200 123.371 121.223 -0.085 0.000 2.129 91 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 91 L C 2.573 179.406 176.870 -0.062 0.000 1.087 91 L CA 1.310 56.109 54.840 -0.069 0.000 0.757 91 L CB -0.402 41.627 42.059 -0.049 0.000 0.896 91 L HN 0.334 nan 8.230 nan 0.000 0.434 92 A N 0.207 122.993 122.820 -0.056 0.000 1.873 92 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 92 A C 1.716 179.266 177.584 -0.057 0.000 1.193 92 A CA 1.571 53.578 52.037 -0.049 0.000 0.629 92 A CB -0.776 18.198 19.000 -0.043 0.000 0.826 92 A HN 0.388 nan 8.150 nan 0.000 0.447 93 A N -1.736 121.042 122.820 -0.069 0.000 2.262 93 A HA 0.470 4.790 4.320 -0.000 0.000 0.273 93 A C 1.697 179.229 177.584 -0.087 0.000 1.202 93 A CA 0.258 52.249 52.037 -0.077 0.000 0.811 93 A CB -0.631 18.317 19.000 -0.087 0.000 1.159 93 A HN 0.893 nan 8.150 nan 0.000 0.505 94 G N -1.113 107.628 108.800 -0.098 0.000 2.535 94 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.218 94 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.218 94 G C 0.466 175.292 174.900 -0.122 0.000 1.122 94 G CA 0.608 45.644 45.100 -0.106 0.000 0.769 94 G HN 0.799 nan 8.290 nan 0.000 0.549 95 E N -0.052 120.066 120.200 -0.137 0.000 2.608 95 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 95 E C 0.332 176.853 176.600 -0.132 0.000 0.951 95 E CA 0.429 56.734 56.400 -0.159 0.000 0.945 95 E CB 0.443 30.030 29.700 -0.188 0.000 0.916 95 E HN 0.138 nan 8.360 nan 0.000 0.477 96 R N 3.125 123.550 120.500 -0.126 0.000 2.837 96 R HA 0.279 4.619 4.340 -0.000 0.000 0.271 96 R C -2.240 174.028 176.300 -0.053 0.000 0.993 96 R CA -1.638 54.419 56.100 -0.072 0.000 0.931 96 R CB 1.254 31.535 30.300 -0.032 0.000 1.206 96 R HN 0.199 nan 8.270 nan 0.000 0.474 97 P HA 0.104 nan 4.420 nan 0.000 0.235 97 P C -0.860 176.518 177.300 0.129 0.000 1.177 97 P CA 0.544 63.702 63.100 0.095 0.000 0.785 97 P CB 0.605 32.377 31.700 0.120 0.000 0.885 98 Q N -0.878 118.952 119.800 0.051 0.000 2.394 98 Q HA 0.618 4.958 4.340 -0.000 0.000 0.273 98 Q C -1.514 174.510 176.000 0.039 0.000 1.089 98 Q CA -0.722 55.055 55.803 -0.043 0.000 0.812 98 Q CB 2.439 31.079 28.738 -0.164 0.000 1.353 98 Q HN -0.093 nan 8.270 nan 0.000 0.438 99 F N 1.682 121.522 119.950 -0.183 0.000 2.635 99 F HA 0.439 4.965 4.527 -0.000 0.000 0.314 99 F C -2.197 173.487 175.800 -0.193 0.000 1.119 99 F CA -0.743 57.142 58.000 -0.191 0.000 1.000 99 F CB 1.251 40.114 39.000 -0.228 0.000 1.278 99 F HN 0.488 nan 8.300 nan 0.000 0.446 100 L N 7.296 127.881 121.223 -1.063 0.000 2.275 100 L HA 0.736 5.076 4.340 -0.000 0.000 0.288 100 L C -1.265 174.975 176.870 -1.050 0.000 1.046 100 L CA -0.808 53.575 54.840 -0.763 0.000 0.805 100 L CB 1.433 43.182 42.059 -0.517 0.000 1.193 100 L HN 0.600 nan 8.230 nan 0.000 0.426 101 V N 7.899 127.470 119.914 -0.572 0.000 2.275 101 V HA 0.517 4.637 4.120 -0.000 0.000 0.272 101 V C -2.087 173.753 176.094 -0.425 0.000 1.028 101 V CA -1.998 59.970 62.300 -0.554 0.000 0.810 101 V CB 1.232 32.580 31.823 -0.791 0.000 1.043 101 V HN 0.693 nan 8.190 nan 0.000 0.453 102 P HA 0.065 nan 4.420 nan 0.000 0.266 102 P C -0.562 176.680 177.300 -0.097 0.000 1.193 102 P CA -0.121 62.872 63.100 -0.177 0.000 0.770 102 P CB 0.420 32.030 31.700 -0.150 0.000 0.836 103 K N 1.514 121.904 120.400 -0.016 0.000 2.447 103 K HA 0.353 4.673 4.320 -0.000 0.000 0.281 103 K C 0.914 177.555 176.600 0.068 0.000 1.031 103 K CA 0.085 56.411 56.287 0.066 0.000 1.019 103 K CB -0.455 32.092 32.500 0.078 0.000 0.918 103 K HN 0.733 nan 8.250 nan 0.000 0.476 104 G N 2.196 111.069 108.800 0.121 0.000 2.797 104 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.195 104 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.195 104 G C 0.395 175.362 174.900 0.112 0.000 1.026 104 G CA -0.231 44.933 45.100 0.106 0.000 0.759 104 G HN 1.011 nan 8.290 nan 0.000 0.475 105 C N 0.581 119.948 119.300 0.112 0.000 2.553 105 C HA 0.813 5.273 4.460 -0.000 0.000 0.345 105 C C 0.928 176.051 174.990 0.220 0.000 1.369 105 C CA -0.996 58.082 59.018 0.101 0.000 2.447 105 C CB 0.186 27.961 27.740 0.058 0.000 2.358 105 C HN 0.423 nan 8.230 nan 0.000 0.676 106 I N 2.282 122.903 120.570 0.084 0.000 2.460 106 I HA 0.338 4.508 4.170 -0.000 0.000 0.277 106 I C -0.473 175.771 176.117 0.211 0.000 1.057 106 I CA -0.068 61.246 61.300 0.023 0.000 1.179 106 I CB 0.008 37.770 38.000 -0.396 0.000 1.329 106 I HN 0.693 nan 8.210 nan 0.000 0.478 107 F N 3.950 123.969 119.950 0.115 0.000 2.469 107 F HA 0.951 5.478 4.527 -0.000 0.000 0.332 107 F C 0.367 176.120 175.800 -0.078 0.000 1.103 107 F CA -1.022 57.062 58.000 0.141 0.000 0.979 107 F CB 0.786 39.809 39.000 0.039 0.000 1.137 107 F HN 0.246 nan 8.300 nan 0.000 0.463 108 G N 0.434 109.137 108.800 -0.162 0.000 2.828 108 G HA2 0.628 4.588 3.960 -0.000 0.000 0.244 108 G HA3 0.628 4.588 3.960 -0.000 0.000 0.244 108 G C -1.431 173.398 174.900 -0.119 0.000 1.365 108 G CA -0.937 43.856 45.100 -0.511 0.000 1.041 108 G HN 0.916 nan 8.290 nan 0.000 0.560 109 S N -2.614 113.050 115.700 -0.060 0.000 2.558 109 S HA 0.694 5.164 4.470 -0.000 0.000 0.277 109 S C -0.779 173.921 174.600 0.167 0.000 1.143 109 S CA 0.393 58.672 58.200 0.131 0.000 0.865 109 S CB 1.150 64.488 63.200 0.231 0.000 1.102 109 S HN 1.966 nan 8.310 nan 0.000 0.454 113 Q N 0.064 119.882 119.800 0.031 0.000 2.615 113 Q HA 0.379 4.719 4.340 -0.000 0.000 0.298 113 Q C -1.903 174.124 176.000 0.045 0.000 1.023 113 Q CA -0.680 55.142 55.803 0.031 0.000 0.768 113 Q CB 1.575 30.324 28.738 0.018 0.000 1.500 113 Q HN 0.016 nan 8.270 nan 0.000 0.441 114 D N -0.475 119.954 120.400 0.049 0.000 2.382 114 D HA 0.499 5.139 4.640 -0.000 0.000 0.245 114 D C 0.192 176.539 176.300 0.079 0.000 1.120 114 D CA 1.596 55.634 54.000 0.064 0.000 0.890 114 D CB 0.935 41.771 40.800 0.060 0.000 1.201 114 D HN 0.635 nan 8.370 nan 0.000 0.433 115 G N 1.587 110.454 108.800 0.111 0.000 2.272 115 G HA2 0.182 4.142 3.960 -0.000 0.000 0.068 115 G HA3 0.182 4.142 3.960 -0.000 0.000 0.068 115 G C -1.298 173.767 174.900 0.275 0.000 1.073 115 G CA -0.031 45.181 45.100 0.186 0.000 1.154 115 G HN 0.638 nan 8.290 nan 0.000 0.429 116 F N -0.485 119.482 119.950 0.029 0.000 2.678 116 F HA 0.888 5.415 4.527 -0.000 0.000 0.308 116 F C -0.817 174.975 175.800 -0.013 0.000 1.118 116 F CA -1.023 56.968 58.000 -0.014 0.000 0.959 116 F CB 1.694 40.665 39.000 -0.049 0.000 1.305 116 F HN 0.593 nan 8.300 nan 0.000 0.443 117 S N 2.657 118.312 115.700 -0.074 0.000 2.614 117 S HA 0.691 5.161 4.470 -0.000 0.000 0.288 117 S C -1.795 172.734 174.600 -0.118 0.000 1.137 117 S CA -0.491 57.617 58.200 -0.154 0.000 0.992 117 S CB 1.668 64.904 63.200 0.059 0.000 1.026 117 S HN 0.823 nan 8.310 nan 0.000 0.486 118 L N 4.579 125.633 121.223 -0.280 0.000 2.322 118 L HA 0.857 5.197 4.340 -0.000 0.000 0.281 118 L C -0.979 175.813 176.870 -0.129 0.000 1.014 118 L CA -0.290 54.431 54.840 -0.197 0.000 0.815 118 L CB 1.394 43.207 42.059 -0.409 0.000 1.247 118 L HN 0.502 nan 8.230 nan 0.000 0.421 119 V N 3.035 123.002 119.914 0.089 0.000 3.130 119 V HA 0.876 4.996 4.120 -0.000 0.000 0.310 119 V C 0.003 176.137 176.094 0.067 0.000 1.158 119 V CA -0.369 61.948 62.300 0.029 0.000 1.029 119 V CB 2.282 34.217 31.823 0.186 0.000 1.057 119 V HN 0.877 nan 8.190 nan 0.000 0.436 120 G N 0.306 109.005 108.800 -0.168 0.000 2.448 120 G HA2 0.625 4.585 3.960 -0.000 0.000 0.324 120 G HA3 0.625 4.585 3.960 -0.000 0.000 0.324 120 G C -0.939 173.902 174.900 -0.099 0.000 1.203 120 G CA -0.301 44.738 45.100 -0.101 0.000 0.954 120 G HN 0.818 nan 8.290 nan 0.000 0.480 124 S N 4.238 119.991 115.700 0.088 0.000 2.344 124 S HA 0.149 4.619 4.470 -0.000 0.000 0.217 124 S C -1.436 173.153 174.600 -0.018 0.000 1.033 124 S CA 2.006 60.241 58.200 0.059 0.000 1.017 124 S CB -0.643 62.535 63.200 -0.036 0.000 0.941 124 S HN 0.819 nan 8.310 nan 0.000 0.430 125 P HA 0.199 nan 4.420 nan 0.000 0.266 125 P C -0.201 177.117 177.300 0.029 0.000 1.419 125 P CA 0.157 63.153 63.100 -0.173 0.000 1.112 125 P CB -0.099 31.532 31.700 -0.115 0.000 1.438 126 G N 4.468 113.295 108.800 0.046 0.000 2.937 126 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.313 126 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.313 126 G C -0.084 174.888 174.900 0.120 0.000 0.257 126 G CA -0.316 44.838 45.100 0.090 0.000 1.209 126 G HN 0.376 nan 8.290 nan 0.000 0.211 127 F N 3.816 123.775 119.950 0.015 0.000 2.572 127 F HA 0.486 5.013 4.527 -0.000 0.000 0.370 127 F C 0.968 176.736 175.800 -0.054 0.000 1.103 127 F CA 0.564 58.548 58.000 -0.028 0.000 1.286 127 F CB 0.963 39.920 39.000 -0.071 0.000 1.105 127 F HN 0.748 nan 8.300 nan 0.000 0.583 128 T N 2.813 116.705 114.554 -1.103 0.000 3.041 128 T HA 0.303 4.653 4.350 -0.000 0.000 0.321 128 T C 0.079 174.154 174.700 -1.041 0.000 1.184 128 T CA -0.729 60.894 62.100 -0.795 0.000 1.050 128 T CB 0.231 68.942 68.868 -0.263 0.000 1.159 128 T HN 0.416 nan 8.240 nan 0.000 0.469 129 F N 1.047 120.605 119.950 -0.654 0.000 2.667 129 F HA 0.077 4.604 4.527 -0.000 0.000 0.295 129 F C 1.549 177.296 175.800 -0.088 0.000 1.185 129 F CA 0.280 58.103 58.000 -0.295 0.000 1.479 129 F CB -0.207 38.734 39.000 -0.099 0.000 1.116 129 F HN 0.571 nan 8.300 nan 0.000 0.606 130 D N -0.545 119.850 120.400 -0.008 0.000 2.339 130 D HA -0.022 4.618 4.640 -0.000 0.000 0.217 130 D C 0.638 176.965 176.300 0.044 0.000 1.050 130 D CA 0.649 54.673 54.000 0.041 0.000 0.856 130 D CB -0.057 40.755 40.800 0.020 0.000 0.922 130 D HN 0.280 nan 8.370 nan 0.000 0.518 131 D N -0.292 120.113 120.400 0.009 0.000 2.623 131 D HA 0.061 4.701 4.640 -0.000 0.000 0.252 131 D C -0.510 175.943 176.300 0.255 0.000 1.294 131 D CA -0.348 53.710 54.000 0.097 0.000 0.824 131 D CB 0.288 41.135 40.800 0.079 0.000 1.070 131 D HN 0.062 nan 8.370 nan 0.000 0.487 132 F N 1.842 121.843 119.950 0.084 0.000 2.553 132 F HA 0.297 4.824 4.527 -0.000 0.000 0.335 132 F C -0.738 175.128 175.800 0.109 0.000 1.148 132 F CA -0.613 57.490 58.000 0.172 0.000 0.963 132 F CB 1.363 40.508 39.000 0.242 0.000 1.217 132 F HN -0.325 nan 8.300 nan 0.000 0.441 133 E N 6.362 126.315 120.200 -0.410 0.000 2.133 133 E HA 0.395 4.745 4.350 -0.000 0.000 0.274 133 E C -1.468 174.629 176.600 -0.838 0.000 0.930 133 E CA -0.979 55.116 56.400 -0.507 0.000 0.770 133 E CB 2.432 31.919 29.700 -0.355 0.000 1.104 133 E HN 0.513 nan 8.360 nan 0.000 0.403 134 L N 3.745 124.557 121.223 -0.685 0.000 2.325 134 L HA 0.569 4.909 4.340 -0.000 0.000 0.278 134 L C -1.577 174.995 176.870 -0.497 0.000 1.023 134 L CA -0.267 54.349 54.840 -0.373 0.000 0.811 134 L CB 0.585 42.675 42.059 0.051 0.000 1.249 134 L HN 0.355 nan 8.230 nan 0.000 0.431 135 F N 1.682 121.675 119.950 0.070 0.000 2.561 135 F HA 0.570 5.097 4.527 -0.000 0.000 0.321 135 F C 0.483 176.329 175.800 0.077 0.000 1.065 135 F CA -0.666 57.372 58.000 0.064 0.000 0.934 135 F CB 1.955 40.983 39.000 0.046 0.000 1.215 135 F HN 0.452 nan 8.300 nan 0.000 0.471 136 S N 0.662 116.507 115.700 0.241 0.000 2.586 136 S HA 0.099 4.569 4.470 -0.000 0.000 0.274 136 S C 1.003 175.680 174.600 0.128 0.000 1.281 136 S CA -0.413 57.876 58.200 0.147 0.000 1.035 136 S CB 1.293 64.554 63.200 0.102 0.000 0.962 136 S HN 0.832 nan 8.310 nan 0.000 0.512 137 Q N 1.772 121.621 119.800 0.081 0.000 2.135 137 Q HA -0.203 4.136 4.340 -0.000 0.000 0.204 137 Q C 1.208 177.240 176.000 0.053 0.000 0.981 137 Q CA 2.124 57.965 55.803 0.063 0.000 0.856 137 Q CB -0.066 28.690 28.738 0.030 0.000 0.902 137 Q HN 0.804 nan 8.270 nan 0.000 0.425 138 E N 0.217 120.445 120.200 0.047 0.000 2.051 138 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 138 E C 1.764 178.380 176.600 0.027 0.000 0.991 138 E CA 1.338 57.757 56.400 0.032 0.000 0.799 138 E CB -0.320 29.398 29.700 0.030 0.000 0.748 138 E HN 0.480 nan 8.360 nan 0.000 0.449 139 A N 0.417 123.266 122.820 0.048 0.000 2.019 139 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 139 A C 1.898 179.475 177.584 -0.011 0.000 1.164 139 A CA 0.919 52.979 52.037 0.038 0.000 0.644 139 A CB -0.455 18.610 19.000 0.109 0.000 0.805 139 A HN 0.211 nan 8.150 nan 0.000 0.449 140 L N -0.965 120.266 121.223 0.014 0.000 2.591 140 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 140 L C 1.142 178.019 176.870 0.011 0.000 1.133 140 L CA -0.098 54.735 54.840 -0.010 0.000 0.880 140 L CB 0.097 42.170 42.059 0.023 0.000 1.033 140 L HN 0.244 nan 8.230 nan 0.000 0.450 141 L N -1.092 120.128 121.223 -0.005 0.000 2.781 141 L HA 0.355 4.694 4.340 -0.000 0.000 0.245 141 L C 1.309 178.158 176.870 -0.036 0.000 1.118 141 L CA 0.192 55.034 54.840 0.003 0.000 0.918 141 L CB -0.295 41.772 42.059 0.013 0.000 1.246 141 L HN 0.035 nan 8.230 nan 0.000 0.526 145 P HA -0.113 nan 4.420 nan 0.000 0.229 145 P C 1.649 178.936 177.300 -0.021 0.000 1.160 145 P CA 1.250 64.355 63.100 0.008 0.000 0.777 145 P CB 0.423 32.111 31.700 -0.020 0.000 0.814 146 Q N -0.370 119.377 119.800 -0.089 0.000 2.172 146 Q HA -0.155 4.185 4.340 -0.000 0.000 0.200 146 Q C 0.550 176.395 176.000 -0.258 0.000 0.964 146 Q CA 1.672 57.346 55.803 -0.215 0.000 0.855 146 Q CB -1.419 27.108 28.738 -0.351 0.000 0.918 146 Q HN 0.429 nan 8.270 nan 0.000 0.444 147 H N 0.673 119.770 119.070 0.044 0.000 2.605 147 H HA 0.229 4.785 4.556 -0.000 0.000 0.308 147 H C 1.396 176.753 175.328 0.049 0.000 1.080 147 H CA -0.324 55.747 56.048 0.039 0.000 1.119 147 H CB 0.589 30.356 29.762 0.009 0.000 1.479 147 H HN 0.098 nan 8.280 nan 0.000 0.537 148 K N 1.301 121.760 120.400 0.097 0.000 2.059 148 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 148 K C 2.130 178.775 176.600 0.076 0.000 1.050 148 K CA 1.421 57.752 56.287 0.074 0.000 0.927 148 K CB -0.165 32.357 32.500 0.035 0.000 0.714 148 K HN 0.461 nan 8.250 nan 0.000 0.447 149 A N 0.595 123.458 122.820 0.071 0.000 1.902 149 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 149 A C 2.229 179.842 177.584 0.048 0.000 1.181 149 A CA 1.800 53.870 52.037 0.054 0.000 0.623 149 A CB -0.705 18.327 19.000 0.052 0.000 0.818 149 A HN 0.251 nan 8.150 nan 0.000 0.443 150 V N -0.381 119.585 119.914 0.086 0.000 2.871 150 V HA -0.088 4.032 4.120 -0.000 0.000 0.256 150 V C 2.134 178.272 176.094 0.073 0.000 1.082 150 V CA 1.901 64.218 62.300 0.028 0.000 1.105 150 V CB -0.113 31.776 31.823 0.111 0.000 0.713 150 V HN 0.284 nan 8.190 nan 0.000 0.473 151 V N 0.084 120.108 119.914 0.183 0.000 2.591 151 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 151 V C 2.437 178.592 176.094 0.102 0.000 1.053 151 V CA 2.015 64.473 62.300 0.263 0.000 1.068 151 V CB -0.530 31.401 31.823 0.179 0.000 0.689 151 V HN 0.588 nan 8.190 nan 0.000 0.462 152 Q N 0.674 120.498 119.800 0.041 0.000 2.245 152 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 152 Q C 2.089 178.060 176.000 -0.049 0.000 0.955 152 Q CA 1.325 57.128 55.803 -0.001 0.000 0.870 152 Q CB -0.127 28.615 28.738 0.008 0.000 0.945 152 Q HN 0.754 nan 8.270 nan 0.000 0.461 153 K N 0.124 120.474 120.400 -0.083 0.000 2.459 153 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 153 K C 0.945 177.421 176.600 -0.207 0.000 1.030 153 K CA 0.820 57.029 56.287 -0.129 0.000 1.026 153 K CB 0.335 32.743 32.500 -0.153 0.000 0.809 153 K HN 0.068 nan 8.250 nan 0.000 0.504 154 L N 0.751 121.819 121.223 -0.258 0.000 3.288 154 L HA 0.366 4.706 4.340 -0.000 0.000 0.293 154 L C -0.785 175.900 176.870 -0.308 0.000 1.294 154 L CA -0.515 54.105 54.840 -0.367 0.000 1.006 154 L CB 0.820 42.360 42.059 -0.865 0.000 1.407 154 L HN 0.088 nan 8.230 nan 0.000 0.592 155 S N -0.446 115.077 115.700 -0.295 0.000 2.611 155 S HA 0.585 5.055 4.470 -0.000 0.000 0.268 155 S C -1.012 173.433 174.600 -0.259 0.000 1.156 155 S CA -0.823 57.164 58.200 -0.355 0.000 0.817 155 S CB 2.414 65.564 63.200 -0.083 0.000 1.122 155 S HN 0.166 nan 8.310 nan 0.000 0.466 156 R N 1.367 121.752 120.500 -0.191 0.000 2.513 156 R HA 0.509 4.849 4.340 -0.000 0.000 0.301 156 R C -2.484 173.811 176.300 -0.008 0.000 0.968 156 R CA -1.722 54.343 56.100 -0.058 0.000 0.872 156 R CB 1.605 31.909 30.300 0.006 0.000 1.177 156 R HN 0.405 nan 8.270 nan 0.000 0.444 157 P HA 0.049 nan 4.420 nan 0.000 0.323 157 P C -0.350 176.966 177.300 0.027 0.000 1.319 157 P CA -0.139 62.972 63.100 0.018 0.000 0.741 157 P CB 0.368 32.078 31.700 0.016 0.000 1.545 158 E N 0.000 120.216 120.200 0.026 0.000 2.725 158 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 158 E CA 0.000 56.417 56.400 0.028 0.000 0.976 158 E CB 0.000 29.717 29.700 0.028 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440