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 2fxi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKKTIYFIS TGNSARSQMA EGWGKEILGE GWNVYSAGIE THGVNPKAIE DATA SEQUENCE AMKEVDIDIS NHTSDLIDND ILKQSDLVVT LCSDADNNCP ILPPNVKKEH DATA SEQUENCE WGFDDPAGKE WSEFQRVRDE IKLAIEKFKL R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.261 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 D N 1.847 122.206 120.400 -0.070 0.000 2.339 2 D HA 0.468 5.107 4.640 -0.002 0.000 0.245 2 D C 0.187 176.417 176.300 -0.116 0.000 1.115 2 D CA -0.267 53.690 54.000 -0.071 0.000 0.917 2 D CB 1.637 42.403 40.800 -0.057 0.000 1.192 2 D HN 0.830 nan 8.370 nan 0.000 0.428 3 K N 1.049 121.386 120.400 -0.105 0.000 2.485 3 K HA 0.093 4.412 4.320 -0.002 0.000 0.277 3 K C 0.556 177.020 176.600 -0.226 0.000 0.990 3 K CA 0.261 56.452 56.287 -0.161 0.000 0.994 3 K CB 0.514 32.973 32.500 -0.069 0.000 0.906 3 K HN 0.293 nan 8.250 nan 0.000 0.488 4 K N 0.830 120.945 120.400 -0.475 0.000 2.127 4 K HA 0.225 4.544 4.320 -0.002 0.000 0.240 4 K C -0.215 176.303 176.600 -0.137 0.000 1.024 4 K CA -0.374 55.595 56.287 -0.530 0.000 0.918 4 K CB 1.042 32.744 32.500 -1.329 0.000 1.108 4 K HN 0.408 nan 8.250 nan 0.000 0.485 5 T N 1.264 115.872 114.554 0.091 0.000 2.812 5 T HA 0.421 4.770 4.350 -0.002 0.000 0.282 5 T C -0.827 174.146 174.700 0.455 0.000 0.990 5 T CA -0.595 61.696 62.100 0.318 0.000 0.960 5 T CB 0.615 69.601 68.868 0.197 0.000 0.948 5 T HN 0.409 nan 8.240 nan 0.000 0.438 6 I N 3.446 124.265 120.570 0.414 0.000 2.474 6 I HA 0.526 4.695 4.170 -0.002 0.000 0.294 6 I C -1.535 174.581 176.117 -0.002 0.000 1.005 6 I CA -1.184 60.151 61.300 0.057 0.000 1.113 6 I CB 1.577 39.375 38.000 -0.336 0.000 1.289 6 I HN 0.717 nan 8.210 nan 0.000 0.436 7 Y N 7.481 127.607 120.300 -0.291 0.000 2.376 7 Y HA 0.428 4.978 4.550 -0.001 0.000 0.326 7 Y C -1.246 174.444 175.900 -0.350 0.000 0.970 7 Y CA -1.105 56.890 58.100 -0.176 0.000 1.248 7 Y CB 1.149 39.564 38.460 -0.075 0.000 1.117 7 Y HN 0.448 nan 8.280 nan 0.000 0.476 8 F N 6.226 126.222 119.950 0.077 0.000 2.424 8 F HA 0.338 4.864 4.527 -0.002 0.000 0.356 8 F C -0.151 175.532 175.800 -0.195 0.000 1.110 8 F CA -0.506 57.423 58.000 -0.119 0.000 1.161 8 F CB 0.603 39.555 39.000 -0.080 0.000 1.115 8 F HN 0.223 nan 8.300 nan 0.000 0.507 9 I N 2.930 123.454 120.570 -0.077 0.000 2.474 9 I HA 0.457 4.626 4.170 -0.002 0.000 0.294 9 I C -0.052 176.042 176.117 -0.039 0.000 1.005 9 I CA -0.453 60.757 61.300 -0.149 0.000 1.113 9 I CB 1.473 39.321 38.000 -0.253 0.000 1.289 9 I HN 0.646 nan 8.210 nan 0.000 0.436 10 S N 2.764 118.440 115.700 -0.039 0.000 2.840 10 S HA 0.480 4.949 4.470 -0.002 0.000 0.307 10 S C 0.653 175.227 174.600 -0.044 0.000 1.180 10 S CA -0.340 57.855 58.200 -0.009 0.000 0.846 10 S CB 1.655 64.861 63.200 0.010 0.000 1.233 10 S HN 0.513 nan 8.310 nan 0.000 0.548 11 T N 0.572 115.102 114.554 -0.040 0.000 2.777 11 T HA 0.196 4.545 4.350 -0.002 0.000 0.266 11 T C 1.336 175.915 174.700 -0.200 0.000 1.040 11 T CA 1.520 63.574 62.100 -0.077 0.000 1.141 11 T CB -0.736 68.113 68.868 -0.032 0.000 0.868 11 T HN 0.997 nan 8.240 nan 0.000 0.444 12 G N 0.246 108.887 108.800 -0.266 0.000 3.979 12 G HA2 0.200 4.159 3.960 -0.002 0.000 0.287 12 G HA3 0.200 4.159 3.960 -0.002 0.000 0.287 12 G C 0.136 174.901 174.900 -0.225 0.000 1.011 12 G CA -0.453 44.337 45.100 -0.516 0.000 0.818 12 G HN 0.497 nan 8.290 nan 0.000 0.470 13 N N 0.341 118.984 118.700 -0.095 0.000 2.698 13 N HA -0.274 4.465 4.740 -0.002 0.000 0.258 13 N C 0.973 176.501 175.510 0.030 0.000 0.978 13 N CA 0.586 53.631 53.050 -0.009 0.000 0.777 13 N CB -0.346 38.148 38.487 0.012 0.000 0.907 13 N HN 0.366 nan 8.380 nan 0.000 0.543 14 S N -1.355 114.369 115.700 0.040 0.000 2.931 14 S HA 0.477 4.946 4.470 -0.002 0.000 0.251 14 S C 1.096 175.766 174.600 0.117 0.000 1.078 14 S CA 0.755 59.013 58.200 0.096 0.000 0.835 14 S CB 0.426 63.714 63.200 0.147 0.000 0.798 14 S HN 0.549 nan 8.310 nan 0.000 0.495 15 A N 1.578 124.463 122.820 0.108 0.000 2.007 15 A HA 0.484 4.803 4.320 -0.002 0.000 0.200 15 A C 1.816 179.425 177.584 0.041 0.000 2.019 15 A CA 0.187 52.302 52.037 0.129 0.000 1.002 15 A CB -0.490 18.618 19.000 0.180 0.000 1.213 15 A HN 0.355 nan 8.150 nan 0.000 0.635 16 R N 1.115 121.612 120.500 -0.006 0.000 2.094 16 R HA -0.150 4.189 4.340 -0.002 0.000 0.239 16 R C 2.502 178.742 176.300 -0.100 0.000 1.137 16 R CA 2.178 58.234 56.100 -0.072 0.000 0.943 16 R CB -0.444 29.836 30.300 -0.034 0.000 0.850 16 R HN 0.661 nan 8.270 nan 0.000 0.433 17 S N 0.344 116.021 115.700 -0.039 0.000 2.428 17 S HA -0.083 4.386 4.470 -0.002 0.000 0.230 17 S C 1.840 176.427 174.600 -0.022 0.000 1.014 17 S CA 0.537 58.718 58.200 -0.033 0.000 0.957 17 S CB 0.005 63.228 63.200 0.038 0.000 0.784 17 S HN 0.205 nan 8.310 nan 0.000 0.499 18 Q N 0.968 120.784 119.800 0.028 0.000 2.123 18 Q HA 0.186 4.525 4.340 -0.002 0.000 0.199 18 Q C 2.220 178.241 176.000 0.034 0.000 0.966 18 Q CA 1.096 56.963 55.803 0.107 0.000 0.845 18 Q CB -0.429 28.374 28.738 0.109 0.000 0.907 18 Q HN 0.633 nan 8.270 nan 0.000 0.439 19 M N -0.251 119.319 119.600 -0.050 0.000 2.254 19 M HA -0.046 4.433 4.480 -0.002 0.000 0.265 19 M C 2.197 178.432 176.300 -0.107 0.000 1.066 19 M CA 1.181 56.416 55.300 -0.107 0.000 1.123 19 M CB -0.281 32.284 32.600 -0.058 0.000 1.388 19 M HN 0.113 nan 8.290 nan 0.000 0.425 20 A N 0.295 122.969 122.820 -0.243 0.000 1.930 20 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 20 A C 1.990 179.280 177.584 -0.489 0.000 1.175 20 A CA 1.869 53.559 52.037 -0.577 0.000 0.627 20 A CB -0.693 17.560 19.000 -1.246 0.000 0.815 20 A HN 0.565 nan 8.150 nan 0.000 0.443 21 E N -0.394 119.673 120.200 -0.222 0.000 2.072 21 E HA -0.091 4.258 4.350 -0.002 0.000 0.191 21 E C 2.047 178.697 176.600 0.083 0.000 0.985 21 E CA 1.010 57.414 56.400 0.007 0.000 0.801 21 E CB -0.434 29.282 29.700 0.028 0.000 0.750 21 E HN 0.484 nan 8.360 nan 0.000 0.452 22 G N 0.439 109.311 108.800 0.120 0.000 2.433 22 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.216 22 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.216 22 G C 1.162 176.042 174.900 -0.033 0.000 1.186 22 G CA 0.774 45.888 45.100 0.024 0.000 0.779 22 G HN 0.405 nan 8.290 nan 0.000 0.543 23 W N 0.794 122.071 121.300 -0.040 0.000 2.381 23 W HA 0.085 4.744 4.660 -0.003 0.000 0.301 23 W C 2.851 179.371 176.519 0.001 0.000 1.205 23 W CA 0.532 57.855 57.345 -0.037 0.000 1.285 23 W CB -0.274 29.134 29.460 -0.086 0.000 1.133 23 W HN 0.242 nan 8.180 nan 0.000 0.521 24 G N 0.769 109.713 108.800 0.240 0.000 2.446 24 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 24 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 24 G C 1.368 176.382 174.900 0.189 0.000 1.168 24 G CA 1.262 46.499 45.100 0.228 0.000 0.771 24 G HN 0.209 nan 8.290 nan 0.000 0.551 25 K N -0.064 120.421 120.400 0.142 0.000 2.074 25 K HA -0.083 4.236 4.320 -0.002 0.000 0.209 25 K C 2.575 179.248 176.600 0.121 0.000 1.048 25 K CA 1.447 57.797 56.287 0.104 0.000 0.926 25 K CB -0.151 32.388 32.500 0.065 0.000 0.713 25 K HN 0.346 nan 8.250 nan 0.000 0.444 26 E N 0.934 121.220 120.200 0.143 0.000 2.051 26 E HA -0.042 4.307 4.350 -0.002 0.000 0.189 26 E C 1.872 178.572 176.600 0.166 0.000 0.979 26 E CA 0.723 57.212 56.400 0.148 0.000 0.803 26 E CB -0.201 29.600 29.700 0.167 0.000 0.761 26 E HN 0.368 nan 8.360 nan 0.000 0.451 27 I N -0.055 120.635 120.570 0.199 0.000 2.406 27 I HA -0.002 4.167 4.170 -0.002 0.000 0.249 27 I C 2.216 178.429 176.117 0.160 0.000 1.122 27 I CA 1.006 62.405 61.300 0.165 0.000 1.431 27 I CB 0.037 38.128 38.000 0.152 0.000 1.087 27 I HN 0.213 nan 8.210 nan 0.000 0.424 28 L N 0.033 121.366 121.223 0.183 0.000 2.693 28 L HA 0.271 4.610 4.340 -0.002 0.000 0.235 28 L C 2.348 179.391 176.870 0.288 0.000 1.127 28 L CA 0.082 55.059 54.840 0.227 0.000 0.914 28 L CB -0.313 41.823 42.059 0.128 0.000 1.193 28 L HN 0.178 nan 8.230 nan 0.000 0.502 29 G N 0.674 109.594 108.800 0.201 0.000 2.507 29 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.221 29 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.221 29 G C 1.351 176.343 174.900 0.154 0.000 1.119 29 G CA 0.838 46.036 45.100 0.163 0.000 0.751 29 G HN 0.463 nan 8.290 nan 0.000 0.574 30 E N -0.371 119.922 120.200 0.156 0.000 2.152 30 E HA 0.020 4.369 4.350 -0.002 0.000 0.192 30 E C 2.410 179.076 176.600 0.111 0.000 0.983 30 E CA 0.731 57.200 56.400 0.116 0.000 0.818 30 E CB -0.041 29.719 29.700 0.100 0.000 0.758 30 E HN 0.444 nan 8.360 nan 0.000 0.467 31 G N -0.548 108.366 108.800 0.190 0.000 3.274 31 G HA2 0.139 4.098 3.960 -0.002 0.000 0.250 31 G HA3 0.139 4.098 3.960 -0.002 0.000 0.250 31 G C -0.686 174.151 174.900 -0.105 0.000 1.024 31 G CA -0.449 44.680 45.100 0.049 0.000 0.840 31 G HN -0.020 nan 8.290 nan 0.000 0.522 32 W N 0.192 121.533 121.300 0.068 0.000 3.033 32 W HA 0.530 5.191 4.660 0.002 0.000 0.336 32 W C -0.792 175.740 176.519 0.020 0.000 1.173 32 W CA -1.047 56.340 57.345 0.069 0.000 1.185 32 W CB 1.083 30.616 29.460 0.122 0.000 1.425 32 W HN -0.256 nan 8.180 nan 0.000 0.536 33 N N 1.409 120.253 118.700 0.239 0.000 2.419 33 N HA 0.507 5.246 4.740 -0.002 0.000 0.277 33 N C -1.327 174.153 175.510 -0.050 0.000 1.006 33 N CA -0.370 52.690 53.050 0.017 0.000 0.923 33 N CB 2.037 40.555 38.487 0.051 0.000 1.140 33 N HN 0.104 nan 8.380 nan 0.000 0.488 34 V N 3.490 123.243 119.914 -0.269 0.000 2.417 34 V HA 0.488 4.607 4.120 -0.002 0.000 0.291 34 V C -0.891 174.942 176.094 -0.435 0.000 1.024 34 V CA -0.571 61.633 62.300 -0.160 0.000 0.861 34 V CB 0.435 32.297 31.823 0.064 0.000 0.985 34 V HN 0.511 nan 8.190 nan 0.000 0.436 35 Y N 1.555 121.934 120.300 0.133 0.000 2.605 35 Y HA 0.781 5.330 4.550 -0.003 0.000 0.343 35 Y C 0.321 176.439 175.900 0.363 0.000 1.036 35 Y CA -0.843 57.337 58.100 0.132 0.000 1.065 35 Y CB 2.436 40.845 38.460 -0.085 0.000 1.288 35 Y HN 0.662 nan 8.280 nan 0.000 0.481 36 S N 0.386 116.390 115.700 0.508 0.000 2.556 36 S HA 0.997 5.466 4.470 -0.002 0.000 0.271 36 S C -1.166 173.612 174.600 0.298 0.000 1.135 36 S CA -0.416 58.014 58.200 0.383 0.000 0.858 36 S CB 2.172 65.513 63.200 0.235 0.000 1.114 36 S HN 1.332 nan 8.310 nan 0.000 0.468 37 A N 0.521 123.387 122.820 0.076 0.000 2.581 37 A HA 1.004 5.323 4.320 -0.002 0.000 0.290 37 A C -0.231 177.310 177.584 -0.071 0.000 1.119 37 A CA -0.453 51.588 52.037 0.007 0.000 0.670 37 A CB 0.904 19.881 19.000 -0.038 0.000 1.280 37 A HN 1.924 nan 8.150 nan 0.000 0.425 38 G N -0.948 107.814 108.800 -0.064 0.000 2.642 38 G HA2 0.521 4.480 3.960 -0.002 0.000 0.293 38 G HA3 0.521 4.480 3.960 -0.002 0.000 0.293 38 G C 0.187 175.037 174.900 -0.084 0.000 1.341 38 G CA -0.523 44.524 45.100 -0.088 0.000 0.916 38 G HN 0.460 nan 8.290 nan 0.000 0.474 39 I N -0.254 120.264 120.570 -0.086 0.000 2.614 39 I HA 0.017 4.186 4.170 -0.002 0.000 0.258 39 I C 1.219 177.307 176.117 -0.049 0.000 1.189 39 I CA 1.368 62.632 61.300 -0.060 0.000 1.462 39 I CB -1.219 36.752 38.000 -0.048 0.000 1.092 39 I HN 0.702 nan 8.210 nan 0.000 0.442 40 E N 0.053 120.201 120.200 -0.086 0.000 2.433 40 E HA 0.413 4.762 4.350 -0.002 0.000 0.278 40 E C -0.798 175.733 176.600 -0.115 0.000 0.976 40 E CA -0.836 55.529 56.400 -0.059 0.000 0.793 40 E CB 1.661 31.359 29.700 -0.003 0.000 1.311 40 E HN 0.003 nan 8.360 nan 0.000 0.460 41 T N -1.405 113.149 114.554 0.001 0.000 2.791 41 T HA 0.397 4.746 4.350 -0.002 0.000 0.288 41 T C -0.285 174.534 174.700 0.198 0.000 0.999 41 T CA -0.680 61.439 62.100 0.032 0.000 0.952 41 T CB 0.528 69.429 68.868 0.055 0.000 0.938 41 T HN 0.621 nan 8.240 nan 0.000 0.444 42 H N 2.043 121.136 119.070 0.040 0.000 2.594 42 H HA 0.466 5.021 4.556 -0.001 0.000 0.279 42 H C 1.488 176.840 175.328 0.040 0.000 1.042 42 H CA -0.407 55.664 56.048 0.039 0.000 1.177 42 H CB 0.501 30.290 29.762 0.045 0.000 1.524 42 H HN 1.179 nan 8.280 nan 0.000 0.537 43 G N 0.975 109.867 108.800 0.153 0.000 2.795 43 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.664 43 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.664 43 G C -0.535 174.426 174.900 0.101 0.000 1.381 43 G CA -0.546 44.615 45.100 0.102 0.000 0.853 43 G HN 0.122 nan 8.290 nan 0.000 0.545 44 V N 2.042 122.001 119.914 0.075 0.000 2.427 44 V HA 0.232 4.351 4.120 -0.002 0.000 0.268 44 V C 1.126 177.253 176.094 0.055 0.000 1.046 44 V CA -0.559 61.781 62.300 0.066 0.000 0.970 44 V CB 1.263 33.109 31.823 0.039 0.000 1.001 44 V HN 0.814 nan 8.190 nan 0.000 0.476 45 N N 6.925 125.677 118.700 0.087 0.000 2.411 45 N HA 0.035 4.774 4.740 -0.002 0.000 0.261 45 N C -1.607 173.900 175.510 -0.006 0.000 1.248 45 N CA -1.074 52.026 53.050 0.083 0.000 0.885 45 N CB 1.748 40.361 38.487 0.209 0.000 1.062 45 N HN 0.292 nan 8.380 nan 0.000 0.471 46 P HA -0.125 nan 4.420 nan 0.000 0.216 46 P C 0.777 177.944 177.300 -0.223 0.000 1.153 46 P CA 1.708 64.729 63.100 -0.132 0.000 0.858 46 P CB 0.293 31.910 31.700 -0.138 0.000 0.789 47 K N -0.827 119.352 120.400 -0.369 0.000 2.217 47 K HA 0.007 4.326 4.320 -0.002 0.000 0.202 47 K C 2.077 178.559 176.600 -0.196 0.000 1.051 47 K CA 1.167 57.111 56.287 -0.570 0.000 0.952 47 K CB -0.438 31.226 32.500 -1.393 0.000 0.736 47 K HN 0.053 nan 8.250 nan 0.000 0.453 48 A N 1.331 124.121 122.820 -0.050 0.000 1.929 48 A HA -0.092 4.227 4.320 -0.002 0.000 0.216 48 A C 2.043 179.668 177.584 0.068 0.000 1.176 48 A CA 1.011 53.164 52.037 0.195 0.000 0.628 48 A CB -0.410 18.721 19.000 0.218 0.000 0.816 48 A HN 0.134 nan 8.150 nan 0.000 0.444 49 I N -0.369 120.191 120.570 -0.016 0.000 2.179 49 I HA -0.214 3.955 4.170 -0.002 0.000 0.242 49 I C 2.473 178.577 176.117 -0.022 0.000 1.088 49 I CA 1.235 62.497 61.300 -0.063 0.000 1.357 49 I CB -0.331 37.614 38.000 -0.090 0.000 1.051 49 I HN 0.282 nan 8.210 nan 0.000 0.409 50 E N 0.945 121.133 120.200 -0.020 0.000 2.085 50 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 50 E C 2.310 179.203 176.600 0.488 0.000 0.994 50 E CA 1.508 57.919 56.400 0.019 0.000 0.801 50 E CB -0.312 29.092 29.700 -0.493 0.000 0.743 50 E HN 0.508 nan 8.360 nan 0.000 0.453 51 A N 1.059 124.317 122.820 0.730 0.000 1.902 51 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 51 A C 2.156 179.788 177.584 0.080 0.000 1.181 51 A CA 1.567 53.803 52.037 0.332 0.000 0.623 51 A CB -0.308 18.752 19.000 0.101 0.000 0.818 51 A HN 0.127 nan 8.150 nan 0.000 0.443 52 M N -0.371 119.222 119.600 -0.012 0.000 2.254 52 M HA -0.061 4.418 4.480 -0.002 0.000 0.265 52 M C 2.167 178.388 176.300 -0.132 0.000 1.066 52 M CA 1.697 56.884 55.300 -0.188 0.000 1.123 52 M CB -1.241 31.189 32.600 -0.283 0.000 1.388 52 M HN 0.495 nan 8.290 nan 0.000 0.425 53 K N 0.887 121.263 120.400 -0.041 0.000 2.147 53 K HA -0.141 4.178 4.320 -0.002 0.000 0.205 53 K C 1.600 178.205 176.600 0.008 0.000 1.049 53 K CA 1.402 57.673 56.287 -0.026 0.000 0.936 53 K CB -0.407 32.087 32.500 -0.009 0.000 0.722 53 K HN 0.594 nan 8.250 nan 0.000 0.446 54 E N 0.116 120.356 120.200 0.066 0.000 2.204 54 E HA -0.097 4.252 4.350 -0.002 0.000 0.195 54 E C 1.556 178.176 176.600 0.034 0.000 0.990 54 E CA 1.559 58.005 56.400 0.078 0.000 0.821 54 E CB -0.008 29.762 29.700 0.117 0.000 0.750 54 E HN 0.543 nan 8.360 nan 0.000 0.477 55 V N -1.870 118.037 119.914 -0.012 0.000 3.177 55 V HA 0.123 4.242 4.120 -0.002 0.000 0.342 55 V C -0.417 175.643 176.094 -0.057 0.000 1.379 55 V CA -0.262 62.033 62.300 -0.007 0.000 1.191 55 V CB -0.253 31.578 31.823 0.013 0.000 1.167 55 V HN 0.024 nan 8.190 nan 0.000 0.471 56 D N 0.696 121.065 120.400 -0.051 0.000 2.772 56 D HA -0.181 4.458 4.640 -0.002 0.000 0.233 56 D C -0.050 176.194 176.300 -0.093 0.000 1.143 56 D CA 1.073 55.042 54.000 -0.051 0.000 0.700 56 D CB -0.935 39.855 40.800 -0.015 0.000 1.076 56 D HN 0.588 nan 8.370 nan 0.000 0.430 57 I N 0.613 121.085 120.570 -0.162 0.000 2.436 57 I HA 0.174 4.343 4.170 -0.002 0.000 0.289 57 I C 0.072 176.078 176.117 -0.185 0.000 1.010 57 I CA -0.839 60.340 61.300 -0.201 0.000 1.098 57 I CB 2.083 39.860 38.000 -0.371 0.000 1.266 57 I HN -0.255 nan 8.210 nan 0.000 0.434 58 D N 7.021 127.336 120.400 -0.142 0.000 2.317 58 D HA 0.336 4.975 4.640 -0.002 0.000 0.234 58 D C 0.417 176.585 176.300 -0.219 0.000 1.112 58 D CA -0.345 53.569 54.000 -0.143 0.000 0.840 58 D CB 0.956 41.706 40.800 -0.082 0.000 1.078 58 D HN 0.535 nan 8.370 nan 0.000 0.486 59 I N 1.038 121.404 120.570 -0.340 0.000 4.009 59 I HA 0.199 4.368 4.170 -0.002 0.000 0.331 59 I C 1.002 176.866 176.117 -0.422 0.000 1.462 59 I CA -0.352 60.513 61.300 -0.725 0.000 1.117 59 I CB 0.334 37.774 38.000 -0.933 0.000 1.091 59 I HN 0.216 nan 8.210 nan 0.000 0.410 60 S N 1.391 116.973 115.700 -0.196 0.000 2.515 60 S HA -0.098 4.371 4.470 -0.002 0.000 0.231 60 S C 1.524 176.106 174.600 -0.029 0.000 0.987 60 S CA 0.837 58.980 58.200 -0.096 0.000 0.936 60 S CB -0.709 62.448 63.200 -0.072 0.000 0.766 60 S HN 0.758 nan 8.310 nan 0.000 0.528 61 N N 0.649 119.350 118.700 0.001 0.000 2.353 61 N HA -0.028 4.711 4.740 -0.002 0.000 0.185 61 N C 0.158 175.771 175.510 0.172 0.000 1.098 61 N CA -0.133 52.963 53.050 0.076 0.000 0.872 61 N CB -0.754 37.780 38.487 0.079 0.000 0.970 61 N HN 0.567 nan 8.380 nan 0.000 0.467 62 H N 0.894 119.965 119.070 0.003 0.000 2.745 62 H HA 0.137 4.692 4.556 -0.001 0.000 0.373 62 H C 0.405 175.749 175.328 0.028 0.000 1.226 62 H CA 0.265 56.323 56.048 0.017 0.000 1.435 62 H CB 0.892 30.661 29.762 0.013 0.000 1.461 62 H HN 0.180 nan 8.280 nan 0.000 0.616 63 T N -1.352 113.295 114.554 0.154 0.000 2.912 63 T HA 0.268 4.617 4.350 -0.002 0.000 0.288 63 T C -0.065 174.698 174.700 0.104 0.000 1.030 63 T CA -1.115 61.047 62.100 0.105 0.000 1.020 63 T CB 1.862 70.776 68.868 0.076 0.000 1.056 63 T HN 0.413 nan 8.240 nan 0.000 0.480 64 S N 1.561 117.313 115.700 0.087 0.000 2.410 64 S HA 0.409 4.878 4.470 -0.002 0.000 0.304 64 S C -1.079 173.561 174.600 0.068 0.000 1.095 64 S CA -0.696 57.552 58.200 0.079 0.000 1.089 64 S CB -0.473 62.774 63.200 0.078 0.000 0.968 64 S HN 0.681 nan 8.310 nan 0.000 0.480 65 D N 3.574 124.016 120.400 0.070 0.000 2.433 65 D HA 0.383 5.022 4.640 -0.002 0.000 0.236 65 D C -0.140 176.191 176.300 0.052 0.000 1.026 65 D CA -0.500 53.541 54.000 0.068 0.000 0.884 65 D CB 1.504 42.361 40.800 0.094 0.000 1.384 65 D HN 0.387 nan 8.370 nan 0.000 0.477 66 L N 0.643 121.893 121.223 0.045 0.000 2.456 66 L HA 0.359 4.698 4.340 -0.002 0.000 0.257 66 L C 0.686 177.585 176.870 0.049 0.000 1.162 66 L CA -0.802 54.054 54.840 0.026 0.000 0.808 66 L CB 0.618 42.691 42.059 0.023 0.000 1.136 66 L HN 0.200 nan 8.230 nan 0.000 0.466 67 I N 1.416 121.996 120.570 0.016 0.000 2.668 67 I HA -0.062 4.107 4.170 -0.002 0.000 0.285 67 I C 0.235 176.410 176.117 0.098 0.000 1.168 67 I CA 0.503 61.826 61.300 0.038 0.000 1.424 67 I CB 0.104 38.074 38.000 -0.050 0.000 1.377 67 I HN 0.533 nan 8.210 nan 0.000 0.560 68 D N 5.330 125.845 120.400 0.192 0.000 2.233 68 D HA 0.140 4.779 4.640 -0.002 0.000 0.240 68 D C 0.896 177.241 176.300 0.075 0.000 1.074 68 D CA 0.043 54.096 54.000 0.088 0.000 0.838 68 D CB 1.265 42.077 40.800 0.019 0.000 1.124 68 D HN 0.649 nan 8.370 nan 0.000 0.475 69 N N 3.809 122.527 118.700 0.030 0.000 2.166 69 N HA -0.198 4.541 4.740 -0.002 0.000 0.186 69 N C 1.233 176.733 175.510 -0.016 0.000 1.019 69 N CA 1.486 54.546 53.050 0.016 0.000 0.856 69 N CB -0.372 38.118 38.487 0.004 0.000 0.993 69 N HN 0.508 nan 8.380 nan 0.000 0.426 70 D N 0.073 120.443 120.400 -0.050 0.000 2.144 70 D HA -0.013 4.626 4.640 -0.002 0.000 0.200 70 D C 1.913 178.123 176.300 -0.150 0.000 0.978 70 D CA 0.718 54.666 54.000 -0.086 0.000 0.833 70 D CB -0.039 40.706 40.800 -0.093 0.000 0.961 70 D HN 0.636 nan 8.370 nan 0.000 0.470 71 I N 0.761 121.191 120.570 -0.233 0.000 2.315 71 I HA -0.196 3.973 4.170 -0.002 0.000 0.248 71 I C 2.502 178.455 176.117 -0.272 0.000 1.117 71 I CA 0.479 61.507 61.300 -0.454 0.000 1.404 71 I CB -0.138 37.313 38.000 -0.916 0.000 1.071 71 I HN -0.043 nan 8.210 nan 0.000 0.419 72 L N 0.514 121.716 121.223 -0.035 0.000 2.012 72 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 72 L C 2.884 179.763 176.870 0.016 0.000 1.073 72 L CA 1.472 56.367 54.840 0.092 0.000 0.748 72 L CB -0.639 41.491 42.059 0.118 0.000 0.891 72 L HN 0.079 nan 8.230 nan 0.000 0.431 73 K N -1.131 119.260 120.400 -0.016 0.000 2.147 73 K HA -0.138 4.181 4.320 -0.002 0.000 0.205 73 K C 1.713 178.297 176.600 -0.028 0.000 1.049 73 K CA 0.894 57.170 56.287 -0.019 0.000 0.936 73 K CB -0.365 32.120 32.500 -0.026 0.000 0.722 73 K HN 0.423 nan 8.250 nan 0.000 0.446 74 Q N 0.257 120.022 119.800 -0.058 0.000 2.280 74 Q HA 0.278 4.617 4.340 -0.002 0.000 0.201 74 Q C -0.006 175.975 176.000 -0.032 0.000 0.890 74 Q CA 0.028 55.800 55.803 -0.053 0.000 0.947 74 Q CB 0.644 29.333 28.738 -0.081 0.000 1.081 74 Q HN 0.256 nan 8.270 nan 0.000 0.502 75 S N 1.339 117.031 115.700 -0.014 0.000 2.545 75 S HA 0.118 4.587 4.470 -0.002 0.000 0.275 75 S C 0.683 175.325 174.600 0.071 0.000 1.299 75 S CA -0.374 57.850 58.200 0.041 0.000 1.048 75 S CB 1.001 64.245 63.200 0.073 0.000 0.938 75 S HN 0.174 nan 8.310 nan 0.000 0.496 76 D N 0.449 120.926 120.400 0.128 0.000 2.301 76 D HA 0.143 4.782 4.640 -0.002 0.000 0.206 76 D C -0.141 176.279 176.300 0.199 0.000 0.979 76 D CA 0.611 54.699 54.000 0.147 0.000 0.874 76 D CB 0.306 41.187 40.800 0.135 0.000 0.968 76 D HN 0.203 nan 8.370 nan 0.000 0.510 77 L N 0.773 122.113 121.223 0.195 0.000 2.543 77 L HA 0.285 4.624 4.340 -0.002 0.000 0.265 77 L C -1.601 175.223 176.870 -0.077 0.000 0.945 77 L CA -0.646 54.235 54.840 0.068 0.000 0.869 77 L CB 2.289 44.389 42.059 0.069 0.000 1.294 77 L HN -0.370 nan 8.230 nan 0.000 0.405 78 V N 5.365 125.211 119.914 -0.114 0.000 2.417 78 V HA 0.627 4.746 4.120 -0.002 0.000 0.291 78 V C -0.550 175.351 176.094 -0.322 0.000 1.024 78 V CA -0.639 61.561 62.300 -0.166 0.000 0.861 78 V CB 1.829 33.608 31.823 -0.074 0.000 0.985 78 V HN 0.507 nan 8.190 nan 0.000 0.436 79 V N 4.303 123.919 119.914 -0.496 0.000 2.378 79 V HA 0.420 4.539 4.120 -0.002 0.000 0.288 79 V C 0.367 176.274 176.094 -0.311 0.000 1.016 79 V CA -0.536 61.394 62.300 -0.618 0.000 0.840 79 V CB 2.030 33.146 31.823 -1.179 0.000 0.994 79 V HN 1.006 nan 8.190 nan 0.000 0.431 80 T N 3.160 117.622 114.554 -0.153 0.000 2.856 80 T HA 0.604 4.953 4.350 -0.002 0.000 0.292 80 T C 0.587 175.355 174.700 0.112 0.000 0.980 80 T CA -0.517 61.599 62.100 0.027 0.000 1.091 80 T CB 1.239 70.178 68.868 0.119 0.000 0.936 80 T HN 0.380 nan 8.240 nan 0.000 0.503 81 L N 1.554 122.863 121.223 0.143 0.000 2.640 81 L HA 0.336 4.675 4.340 -0.002 0.000 0.230 81 L C 0.767 177.769 176.870 0.220 0.000 1.123 81 L CA -0.448 54.515 54.840 0.205 0.000 0.900 81 L CB -0.046 42.148 42.059 0.225 0.000 1.146 81 L HN 0.946 nan 8.230 nan 0.000 0.484 82 C N -4.556 114.909 119.300 0.275 0.000 3.320 82 C HA 0.424 4.883 4.460 -0.002 0.000 0.335 82 C C 1.888 177.012 174.990 0.224 0.000 1.430 82 C CA -0.293 58.884 59.018 0.264 0.000 1.271 82 C CB 1.193 29.014 27.740 0.134 0.000 1.609 82 C HN 0.240 nan 8.230 nan 0.000 0.457 83 S N 0.265 116.028 115.700 0.105 0.000 2.368 83 S HA -0.232 4.237 4.470 -0.002 0.000 0.225 83 S C 1.214 175.796 174.600 -0.029 0.000 1.030 83 S CA 2.355 60.538 58.200 -0.027 0.000 0.999 83 S CB -0.770 62.419 63.200 -0.019 0.000 0.844 83 S HN 0.990 nan 8.310 nan 0.000 0.459 84 D N 2.370 122.772 120.400 0.004 0.000 2.104 84 D HA -0.082 4.557 4.640 -0.002 0.000 0.194 84 D C 2.060 178.350 176.300 -0.017 0.000 0.994 84 D CA 1.766 55.763 54.000 -0.005 0.000 0.830 84 D CB -0.653 40.151 40.800 0.006 0.000 0.959 84 D HN 0.496 nan 8.370 nan 0.000 0.452 85 A N 0.083 122.900 122.820 -0.005 0.000 1.898 85 A HA -0.173 4.146 4.320 -0.002 0.000 0.216 85 A C 2.094 179.658 177.584 -0.035 0.000 1.181 85 A CA 1.980 54.004 52.037 -0.021 0.000 0.620 85 A CB -0.867 18.132 19.000 -0.002 0.000 0.819 85 A HN 0.341 nan 8.150 nan 0.000 0.442 86 D N 0.106 120.483 120.400 -0.039 0.000 2.117 86 D HA -0.137 4.502 4.640 -0.002 0.000 0.197 86 D C 1.596 177.843 176.300 -0.089 0.000 0.987 86 D CA 1.469 55.415 54.000 -0.090 0.000 0.829 86 D CB -0.253 40.389 40.800 -0.263 0.000 0.961 86 D HN 0.413 nan 8.370 nan 0.000 0.460 87 N N 0.168 118.819 118.700 -0.081 0.000 2.300 87 N HA -0.055 4.684 4.740 -0.002 0.000 0.179 87 N C 0.870 176.354 175.510 -0.043 0.000 1.016 87 N CA 0.556 53.569 53.050 -0.061 0.000 0.876 87 N CB -0.175 38.280 38.487 -0.054 0.000 0.979 87 N HN 0.280 nan 8.380 nan 0.000 0.432 88 N N 0.382 119.058 118.700 -0.040 0.000 2.230 88 N HA 0.010 4.749 4.740 -0.002 0.000 0.202 88 N C -0.108 175.379 175.510 -0.039 0.000 1.119 88 N CA -0.121 52.910 53.050 -0.033 0.000 0.851 88 N CB 0.428 38.899 38.487 -0.027 0.000 0.990 88 N HN 0.100 nan 8.380 nan 0.000 0.497 89 C N 4.358 123.630 119.300 -0.047 0.000 2.633 89 C HA 0.169 4.628 4.460 -0.002 0.000 0.415 89 C C -1.490 173.476 174.990 -0.039 0.000 1.393 89 C CA -1.238 57.747 59.018 -0.055 0.000 1.700 89 C CB -0.305 27.398 27.740 -0.062 0.000 2.541 89 C HN 0.323 nan 8.230 nan 0.000 0.603 90 P HA 0.069 nan 4.420 nan 0.000 0.270 90 P C -0.209 177.081 177.300 -0.016 0.000 1.227 90 P CA -0.094 62.994 63.100 -0.020 0.000 0.788 90 P CB 0.331 32.022 31.700 -0.014 0.000 0.926 91 I N 1.269 121.833 120.570 -0.010 0.000 2.741 91 I HA -0.032 4.137 4.170 -0.002 0.000 0.288 91 I C 1.117 177.233 176.117 -0.002 0.000 1.192 91 I CA 0.395 61.691 61.300 -0.007 0.000 1.426 91 I CB -1.003 36.994 38.000 -0.005 0.000 1.367 91 I HN 0.239 nan 8.210 nan 0.000 0.563 92 L N 7.778 129.000 121.223 -0.001 0.000 2.399 92 L HA 0.404 4.743 4.340 -0.002 0.000 0.265 92 L C -1.943 174.931 176.870 0.007 0.000 1.089 92 L CA -1.782 53.061 54.840 0.006 0.000 0.802 92 L CB 0.454 42.517 42.059 0.006 0.000 1.180 92 L HN 0.374 nan 8.230 nan 0.000 0.454 93 P HA 0.080 nan 4.420 nan 0.000 0.267 93 P C -2.106 175.200 177.300 0.010 0.000 1.200 93 P CA -0.827 62.278 63.100 0.008 0.000 0.772 93 P CB 0.119 31.823 31.700 0.008 0.000 0.855 94 P HA -0.178 nan 4.420 nan 0.000 0.218 94 P C 0.840 178.148 177.300 0.014 0.000 1.146 94 P CA 1.323 64.428 63.100 0.010 0.000 0.813 94 P CB -0.181 31.524 31.700 0.007 0.000 0.778 95 N N -1.296 117.413 118.700 0.014 0.000 2.280 95 N HA 0.003 4.742 4.740 -0.002 0.000 0.192 95 N C -0.164 175.362 175.510 0.027 0.000 1.109 95 N CA 0.230 53.291 53.050 0.019 0.000 0.855 95 N CB -0.156 38.340 38.487 0.015 0.000 0.974 95 N HN -0.026 nan 8.380 nan 0.000 0.482 96 V N 1.798 121.728 119.914 0.026 0.000 2.461 96 V HA 0.162 4.281 4.120 -0.002 0.000 0.275 96 V C 0.481 176.597 176.094 0.037 0.000 1.047 96 V CA -0.661 61.660 62.300 0.034 0.000 0.955 96 V CB 0.910 32.751 31.823 0.031 0.000 0.988 96 V HN 0.101 nan 8.190 nan 0.000 0.471 97 K N 4.218 124.650 120.400 0.052 0.000 2.218 97 K HA 0.471 4.790 4.320 -0.002 0.000 0.276 97 K C -0.272 176.344 176.600 0.027 0.000 1.022 97 K CA -0.501 55.818 56.287 0.054 0.000 0.946 97 K CB 1.158 33.712 32.500 0.089 0.000 1.000 97 K HN 0.563 nan 8.250 nan 0.000 0.468 98 K N 2.502 122.914 120.400 0.019 0.000 2.427 98 K HA 0.252 4.571 4.320 -0.002 0.000 0.252 98 K C -1.266 175.337 176.600 0.004 0.000 0.931 98 K CA -0.457 55.820 56.287 -0.017 0.000 0.793 98 K CB 1.549 34.041 32.500 -0.014 0.000 1.211 98 K HN 0.574 nan 8.250 nan 0.000 0.426 99 E N 1.457 121.626 120.200 -0.051 0.000 2.367 99 E HA 0.155 4.504 4.350 -0.002 0.000 0.273 99 E C -1.763 174.832 176.600 -0.008 0.000 0.903 99 E CA -1.002 55.414 56.400 0.027 0.000 0.764 99 E CB 1.850 31.620 29.700 0.116 0.000 1.252 99 E HN 0.500 nan 8.360 nan 0.000 0.446 100 H N 1.878 120.984 119.070 0.061 0.000 2.595 100 H HA 0.306 4.861 4.556 -0.002 0.000 0.313 100 H C -1.531 173.967 175.328 0.284 0.000 1.023 100 H CA -0.676 55.414 56.048 0.069 0.000 1.218 100 H CB 0.410 30.199 29.762 0.045 0.000 1.403 100 H HN 0.295 nan 8.280 nan 0.000 0.477 101 W N 4.663 125.718 121.300 -0.409 0.000 2.322 101 W HA 0.455 5.114 4.660 -0.003 0.000 0.321 101 W C 0.363 176.462 176.519 -0.700 0.000 0.991 101 W CA -1.476 55.615 57.345 -0.422 0.000 1.448 101 W CB 0.665 30.116 29.460 -0.015 0.000 1.239 101 W HN 0.824 nan 8.180 nan 0.000 0.399 102 G N 2.219 110.555 108.800 -0.773 0.000 2.403 102 G HA2 0.521 4.480 3.960 -0.002 0.000 0.259 102 G HA3 0.521 4.480 3.960 -0.002 0.000 0.259 102 G C -1.362 173.130 174.900 -0.681 0.000 1.244 102 G CA 0.002 44.765 45.100 -0.562 0.000 0.849 102 G HN 0.211 nan 8.290 nan 0.000 0.532 103 F N 0.107 120.042 119.950 -0.025 0.000 2.588 103 F HA 0.279 4.805 4.527 -0.002 0.000 0.310 103 F C 0.065 175.853 175.800 -0.020 0.000 1.082 103 F CA -1.073 56.915 58.000 -0.021 0.000 0.929 103 F CB 2.055 41.044 39.000 -0.018 0.000 1.254 103 F HN 0.290 nan 8.300 nan 0.000 0.455 104 D N 0.986 121.467 120.400 0.136 0.000 2.399 104 D HA -0.003 4.636 4.640 -0.002 0.000 0.241 104 D C -0.553 175.761 176.300 0.022 0.000 1.133 104 D CA 0.264 54.296 54.000 0.054 0.000 0.890 104 D CB 0.829 41.640 40.800 0.017 0.000 1.201 104 D HN 0.392 nan 8.370 nan 0.000 0.432 105 D N 1.478 121.877 120.400 -0.001 0.000 2.325 105 D HA 0.076 4.715 4.640 -0.002 0.000 0.251 105 D C -1.386 174.843 176.300 -0.119 0.000 1.196 105 D CA -1.651 52.327 54.000 -0.037 0.000 0.866 105 D CB 1.186 41.990 40.800 0.006 0.000 1.101 105 D HN 0.099 nan 8.370 nan 0.000 0.476 106 P HA 0.085 nan 4.420 nan 0.000 0.240 106 P C 0.099 177.192 177.300 -0.344 0.000 1.190 106 P CA -0.153 62.610 63.100 -0.562 0.000 0.781 106 P CB 0.175 31.070 31.700 -1.342 0.000 0.931 107 A N 0.785 123.550 122.820 -0.091 0.000 2.580 107 A HA 0.332 4.651 4.320 -0.002 0.000 0.244 107 A C 1.587 179.262 177.584 0.151 0.000 1.045 107 A CA 0.922 53.045 52.037 0.144 0.000 0.761 107 A CB -1.267 17.808 19.000 0.125 0.000 0.962 107 A HN 0.410 nan 8.150 nan 0.000 0.512 108 G N 1.472 110.405 108.800 0.221 0.000 2.184 108 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.264 108 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.264 108 G C 0.302 175.303 174.900 0.167 0.000 0.975 108 G CA 1.128 46.321 45.100 0.156 0.000 0.642 108 G HN 0.878 nan 8.290 nan 0.000 0.536 109 K N 0.735 121.278 120.400 0.239 0.000 2.267 109 K HA 0.690 5.009 4.320 -0.002 0.000 0.236 109 K C 0.745 177.538 176.600 0.322 0.000 1.030 109 K CA -0.666 55.753 56.287 0.219 0.000 0.930 109 K CB 0.609 33.191 32.500 0.137 0.000 1.182 109 K HN 0.386 nan 8.250 nan 0.000 0.474 110 E N 0.040 120.393 120.200 0.254 0.000 2.409 110 E HA -0.076 4.273 4.350 -0.002 0.000 0.257 110 E C 0.566 177.437 176.600 0.452 0.000 1.150 110 E CA -0.044 56.524 56.400 0.280 0.000 0.942 110 E CB 0.330 30.149 29.700 0.198 0.000 0.979 110 E HN 0.550 nan 8.360 nan 0.000 0.447 111 W N 1.702 123.074 121.300 0.120 0.000 2.290 111 W HA -0.330 4.329 4.660 -0.002 0.000 0.318 111 W C 2.145 178.777 176.519 0.188 0.000 1.248 111 W CA 1.618 59.021 57.345 0.096 0.000 1.263 111 W CB -0.077 29.396 29.460 0.021 0.000 1.147 111 W HN 0.625 nan 8.180 nan 0.000 0.494 112 S N 0.170 115.970 115.700 0.166 0.000 2.402 112 S HA -0.260 4.209 4.470 -0.002 0.000 0.233 112 S C 1.439 176.034 174.600 -0.008 0.000 1.030 112 S CA 1.593 59.775 58.200 -0.029 0.000 1.003 112 S CB -0.701 62.516 63.200 0.029 0.000 0.813 112 S HN 0.341 nan 8.310 nan 0.000 0.477 113 E N 0.752 121.015 120.200 0.104 0.000 2.150 113 E HA 0.010 4.359 4.350 -0.002 0.000 0.193 113 E C 1.614 178.168 176.600 -0.076 0.000 0.985 113 E CA 0.777 57.183 56.400 0.010 0.000 0.814 113 E CB -0.391 29.305 29.700 -0.006 0.000 0.752 113 E HN 0.680 nan 8.360 nan 0.000 0.466 114 F N 1.441 121.360 119.950 -0.051 0.000 2.259 114 F HA -0.062 4.464 4.527 -0.002 0.000 0.298 114 F C 2.565 178.241 175.800 -0.208 0.000 1.088 114 F CA 0.816 58.771 58.000 -0.075 0.000 1.358 114 F CB -0.322 38.702 39.000 0.039 0.000 1.040 114 F HN -0.004 nan 8.300 nan 0.000 0.505 115 Q N -0.272 119.404 119.800 -0.206 0.000 2.050 115 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 115 Q C 2.486 178.416 176.000 -0.117 0.000 0.980 115 Q CA 1.147 56.786 55.803 -0.273 0.000 0.840 115 Q CB -0.237 28.256 28.738 -0.407 0.000 0.898 115 Q HN 0.214 nan 8.270 nan 0.000 0.424 116 R N 0.466 120.910 120.500 -0.094 0.000 2.070 116 R HA -0.134 4.205 4.340 -0.002 0.000 0.233 116 R C 2.085 178.365 176.300 -0.032 0.000 1.137 116 R CA 1.467 57.535 56.100 -0.053 0.000 0.945 116 R CB -0.451 29.823 30.300 -0.042 0.000 0.845 116 R HN 0.171 nan 8.270 nan 0.000 0.430 117 V N 1.637 121.522 119.914 -0.048 0.000 2.407 117 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 117 V C 2.736 178.788 176.094 -0.069 0.000 1.055 117 V CA 1.997 64.271 62.300 -0.044 0.000 1.049 117 V CB -0.742 31.019 31.823 -0.103 0.000 0.662 117 V HN 0.414 nan 8.190 nan 0.000 0.455 118 R N 0.409 120.903 120.500 -0.011 0.000 2.083 118 R HA -0.219 4.120 4.340 -0.002 0.000 0.237 118 R C 1.900 178.284 176.300 0.141 0.000 1.137 118 R CA 2.304 58.477 56.100 0.122 0.000 0.951 118 R CB -0.374 30.013 30.300 0.145 0.000 0.851 118 R HN 0.504 nan 8.270 nan 0.000 0.434 119 D N 0.089 120.508 120.400 0.031 0.000 2.277 119 D HA -0.088 4.551 4.640 -0.002 0.000 0.208 119 D C 1.615 177.843 176.300 -0.120 0.000 0.962 119 D CA 0.889 54.850 54.000 -0.064 0.000 0.865 119 D CB -0.014 40.760 40.800 -0.044 0.000 0.939 119 D HN 0.485 nan 8.370 nan 0.000 0.510 120 E N 0.445 120.617 120.200 -0.047 0.000 2.107 120 E HA -0.046 4.303 4.350 -0.002 0.000 0.191 120 E C 2.261 178.874 176.600 0.022 0.000 0.982 120 E CA 0.362 56.798 56.400 0.060 0.000 0.809 120 E CB 0.130 29.984 29.700 0.256 0.000 0.756 120 E HN 0.288 nan 8.360 nan 0.000 0.459 121 I N 1.491 121.896 120.570 -0.275 0.000 2.252 121 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 121 I C 2.645 178.537 176.117 -0.375 0.000 1.102 121 I CA 1.048 62.058 61.300 -0.484 0.000 1.385 121 I CB -0.226 37.444 38.000 -0.550 0.000 1.064 121 I HN 0.044 nan 8.210 nan 0.000 0.414 122 K N 1.202 121.221 120.400 -0.636 0.000 2.009 122 K HA -0.259 4.060 4.320 -0.002 0.000 0.210 122 K C 2.254 178.532 176.600 -0.537 0.000 1.049 122 K CA 1.735 57.373 56.287 -1.082 0.000 0.929 122 K CB -0.215 31.397 32.500 -1.480 0.000 0.714 122 K HN 0.111 nan 8.250 nan 0.000 0.440 123 L N 1.096 122.110 121.223 -0.347 0.000 2.046 123 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 123 L C 2.255 179.022 176.870 -0.171 0.000 1.077 123 L CA 2.094 56.804 54.840 -0.217 0.000 0.747 123 L CB -0.750 41.219 42.059 -0.150 0.000 0.896 123 L HN 0.288 nan 8.230 nan 0.000 0.432 124 A N -0.433 122.305 122.820 -0.137 0.000 1.902 124 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 124 A C 2.261 179.726 177.584 -0.199 0.000 1.181 124 A CA 2.050 53.959 52.037 -0.213 0.000 0.623 124 A CB -0.793 18.172 19.000 -0.059 0.000 0.818 124 A HN 0.510 nan 8.150 nan 0.000 0.443 125 I N -0.691 119.864 120.570 -0.026 0.000 2.439 125 I HA -0.193 3.976 4.170 -0.002 0.000 0.251 125 I C 2.400 178.573 176.117 0.093 0.000 1.139 125 I CA 1.168 62.559 61.300 0.152 0.000 1.438 125 I CB -0.408 37.679 38.000 0.146 0.000 1.085 125 I HN 0.421 nan 8.210 nan 0.000 0.427 126 E N 1.144 121.315 120.200 -0.049 0.000 2.072 126 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 126 E C 2.129 178.708 176.600 -0.034 0.000 0.985 126 E CA 1.099 57.468 56.400 -0.052 0.000 0.801 126 E CB 0.021 29.649 29.700 -0.120 0.000 0.750 126 E HN 0.439 nan 8.360 nan 0.000 0.452 127 K N 0.248 120.612 120.400 -0.061 0.000 2.057 127 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 127 K C 2.030 178.613 176.600 -0.029 0.000 1.050 127 K CA 1.002 57.248 56.287 -0.067 0.000 0.935 127 K CB -0.257 32.174 32.500 -0.115 0.000 0.715 127 K HN 0.059 nan 8.250 nan 0.000 0.439 128 F N 2.878 122.748 119.950 -0.133 0.000 2.091 128 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 128 F C 2.233 178.037 175.800 0.007 0.000 1.103 128 F CA 1.684 59.654 58.000 -0.050 0.000 1.228 128 F CB -0.183 38.853 39.000 0.060 0.000 0.984 128 F HN -0.146 nan 8.300 nan 0.000 0.477 129 K N 0.441 120.777 120.400 -0.107 0.000 2.152 129 K HA -0.137 4.182 4.320 -0.002 0.000 0.206 129 K C 1.535 178.051 176.600 -0.140 0.000 1.048 129 K CA 1.592 57.789 56.287 -0.150 0.000 0.933 129 K CB -0.341 32.168 32.500 0.015 0.000 0.721 129 K HN 0.441 nan 8.250 nan 0.000 0.447 130 L N 1.603 122.763 121.223 -0.105 0.000 2.688 130 L HA 0.155 4.494 4.340 -0.002 0.000 0.234 130 L C 0.643 177.461 176.870 -0.085 0.000 1.192 130 L CA -0.340 54.454 54.840 -0.075 0.000 0.984 130 L CB -0.070 41.959 42.059 -0.050 0.000 1.232 130 L HN 0.098 nan 8.230 nan 0.000 0.465 131 R N 0.000 120.418 120.500 -0.137 0.000 2.786 131 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 131 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 131 R CB 0.000 30.222 30.300 -0.130 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535